************************************************************************ *************** 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 09:59:56 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.80000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.809721 0.000000 1.000000 0.000000 IC 6.809721 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 74214.35 MHz ( 2.475524 cm-1) @ Nuclear repulsion energy : 50.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.441656 -2.189683 -0.683623 Huckel EHT eigenvalues for symmetry : 2 -0.925118 Huckel EHT eigenvalues for symmetry : 3 -0.925118 Huckel EHT eigenvalues for symmetry : 5 -26.426873 -1.293692 -0.334873 Huckel EHT eigenvalues for symmetry : 6 -0.534882 Huckel EHT eigenvalues for symmetry : 7 -0.534882 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:59:56 2019 Host name : nazare070.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -197.191089411 4.85D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.977133 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.850000119 1.04D+00 -6.59D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.967631 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -197.892944626 3.26D-01 -4.29D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.978616 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -197.896778690 4.55D-02 -3.83D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975393 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -197.896894929 4.09D-03 -1.16D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975745 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -197.896895782 5.03D-04 -8.53D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975713 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -197.896895798 5.31D-05 -1.62D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975715 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -197.896895799 2.41D-06 -1.12D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975714 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -197.896895799 3.03D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.896895798610 3.03D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.36788500 -2.48067942 -0.99569719 1.23084073 1.52330385 3.43433839 4.92076202 7.76538335 2 B3u -1.12739598 1.27039464 3.36653254 3 B2u -1.12739598 1.27039464 3.36653254 4 B1g 3.43433839 5 B1u -26.36417055 -1.26751551 0.85147340 1.70740216 2.71034350 4.28540520 5.84235335 8.49814219 6 B2g -0.40857098 1.50691930 5.52314585 7 B3g -0.40857098 1.50691930 5.52314585 8 Au 4.28540520 E(LUMO) : 0.85147340 au (symmetry 5) - E(HOMO) : -0.40857098 au (symmetry 7) ------------------------------------------ gap : 1.26004438 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.896895798610 @ Nuclear repulsion: 50.625000000000 @ Electronic energy: -248.521895798610 @ Final gradient norm: 0.000000303436 Date and time (Linux) : Wed Oct 9 09:59:56 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7077 -0.0057 -0.0182 0.1536 -0.3732 0.0000 0.2074 2 F :s 0.0058 0.6525 0.2104 0.5291 -1.5978 0.0000 0.5617 3 F :s -0.0021 -0.1978 0.2321 -0.3434 1.9671 -0.0000 -0.6654 4 F :pz -0.0029 -0.3544 0.6679 -0.5813 -0.3962 0.0000 -0.4433 5 F :pz 0.0022 0.1335 -0.1185 1.2217 0.3752 0.0000 0.6469 6 F :dxx -0.0008 -0.0067 0.0051 0.0065 -0.0816 -0.3337 0.3124 7 F :dyy -0.0008 -0.0067 0.0051 0.0065 -0.0816 0.3337 0.3124 8 F :dzz -0.0007 0.0216 -0.0225 0.0600 -0.1028 0.0000 -0.3391 Orbital 8 1 F :s 0.4407 2 F :s 3.0466 3 F :s -1.0777 4 F :pz -0.1408 5 F :pz 0.0564 6 F :dxx -0.5449 7 F :dyy -0.5449 8 F :dzz -0.5984 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6937 -0.8695 0.3291 2 F :px -0.1023 1.0150 -0.1983 3 F :dxz -0.0429 0.0721 0.6044 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6937 -0.8695 0.3291 2 F :py -0.1023 1.0150 -0.1983 3 F :dyz -0.0429 0.0721 0.6044 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6674 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7083 0.0001 0.0482 -0.0434 0.6732 -0.0000 0.1015 2 F :s 0.0061 0.6601 -0.2679 0.0645 2.6476 -0.0000 0.5590 3 F :s -0.0039 0.1485 -3.1777 0.2969 -7.4493 -0.0000 1.7961 4 F :pz -0.0049 0.2829 0.1394 -1.1601 -0.1493 -0.0000 -1.3760 5 F :pz 0.0030 -0.0789 2.1744 0.8322 2.5005 0.0000 -0.4054 6 F :dxx -0.0006 0.0043 0.0086 0.0180 0.1166 -0.3774 -0.2858 7 F :dyy -0.0006 0.0043 0.0086 0.0180 0.1166 0.3774 -0.2858 8 F :dzz 0.0004 -0.0137 0.0015 -0.1435 0.0769 0.0000 0.6958 Orbital 8 1 F :s 0.1158 2 F :s 1.9946 3 F :s 2.1196 4 F :pz 0.5877 5 F :pz -1.3000 6 F :dxx -0.6397 7 F :dyy -0.6397 8 F :dzz -0.7963 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7867 0.9207 -0.2528 2 F :px 0.1528 -1.6446 -0.2297 3 F :dxz 0.0066 0.0205 0.9929 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7867 0.9207 -0.2528 2 F :py 0.1528 -1.6446 -0.2297 3 F :dyz 0.0066 0.0205 0.9929 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7549 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:59:56 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3679 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3642 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -198.2361596661696979 Iter. 1: Coupled cluster CC2 energy : -198.2360789502657781 Iter. 2: Coupled cluster CC2 energy : -198.2369973820105429 Iter. 3: Coupled cluster CC2 energy : -198.2370571784448430 Iter. 4: Coupled cluster CC2 energy : -198.2370553500807375 Iter. 5: Coupled cluster CC2 energy : -198.2370554089856114 Iter. 6: Coupled cluster CC2 energy : -198.2370553980762509 Iter. 7: Coupled cluster CC2 energy : -198.2370553983761852 CC2 energy converged to within 0.10D-07 is -198.237055398376 Final 2-norm of the CC vector function: 4.30807422D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.8968957986 Total MP2 energy: -198.2361596662 Total CC2 energy: -198.2370553984 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3962719398 37.9944922151 2 1.5153045793 41.2335351029 3 1.6284426919 44.3121797525 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.840783458590010 @@ 1 2 -196.721750819060588 @@ 1 3 -196.608612706503152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7435 % Double Excitation Contribution : 1.2565 % ||T1||/||T2|| : 8.8648 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 | 21 | | 0.698173 | | 7 7 | 1 1 | 23 | | -0.698173 | +-----------------------------------------------------------------------------+ | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.024482 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.024482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8337 % Double Excitation Contribution : 2.1663 % ||T1||/||T2|| : 6.7203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.275585 | | 5 5 | 1 1 | 15 | | 0.499990 | | 6 6 | 1 1 | 21 | | 0.555895 | | 7 7 | 1 1 | 23 | | 0.555895 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.030919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0466 % Double Excitation Contribution : 2.9534 % ||T1||/||T2|| : 5.7323 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 | 11 | | -0.244848 | | 3 3 | 1 1 | 13 | | -0.244848 | | 5 5 | 1 1 | 15 | | 0.803939 | | 6 6 | 1 1 | 21 | | -0.311788 | | 7 7 | 1 1 | 23 | | -0.311788 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.047950 | | 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | -0.035932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034371 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2731455858 34.6440536911 2 1.3430518626 36.5463002479 3 1.5261108986 41.5275900077 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.963909812552288 @@ 1 2 -196.894003535746947 @@ 1 3 -196.710944499815525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6944 % Double Excitation Contribution (+/-): 0.1279 % / 0.1777 % ||T1||/||T2|| : 18.0612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.218538 | | 6 6 | 1 1 | 21 | | 0.656882 | | 7 7 | 1 1 | 23 | | 0.656882 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.199694 Printed all double excitations greater than 0.011057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5842 % Double Excitation Contribution (+/-): 0.1278 % / 0.2880 % ||T1||/||T2|| : 15.4761 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 | 21 | | -0.692357 | | 7 7 | 1 1 | 23 | | 0.692357 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2748 % Double Excitation Contribution (+/-): 0.2038 % / 0.5214 % ||T1||/||T2|| : 11.7004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.424158 | | 5 5 | 1 1 | 15 | | 0.856560 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.019603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017031 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7947772875 21.6269901327 2 1.4208378114 38.6629635849 3 1.7249159800 46.9373514609 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.442278110832859 @@ 2 2 -196.816217587020134 @@ 2 3 -196.512139418404104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9640 % Double Excitation Contribution : 2.0360 % ||T1||/||T2|| : 6.9366 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 | 13 | | 0.984265 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.042363 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.039520 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.029979 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.044529 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.031543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0887 % Double Excitation Contribution : 1.9113 % ||T1||/||T2|| : 7.1638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.977346 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.039903 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.033803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3639 % Double Excitation Contribution : 1.6361 % ||T1||/||T2|| : 7.7539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.979434 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.030132 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.026982 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.028755 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.046432 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.029100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025582 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7448506218 20.2684164479 2 1.3661078894 37.1736866518 3 1.6906742955 46.0055878292 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.492204776609157 @@ 2 2 -196.870947508936467 @@ 2 3 -196.546381102861091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3435 % Double Excitation Contribution (+/-): 0.2077 % / 0.4488 % ||T1||/||T2|| : 12.3013 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 | 13 | | 0.984581 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023414 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018994 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3591 % Double Excitation Contribution (+/-): 0.2004 % / 0.4405 % ||T1||/||T2|| : 12.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.980314 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.017546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5086 % Double Excitation Contribution (+/-): 0.1436 % / 0.3478 % ||T1||/||T2|| : 14.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.969796 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.014451 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014020 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7947772875 21.6269901327 2 1.4208378114 38.6629635849 3 1.7249159800 46.9373514609 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.442278110832888 @@ 3 2 -196.816217587020134 @@ 3 3 -196.512139418404075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9640 % Double Excitation Contribution : 2.0360 % ||T1||/||T2|| : 6.9366 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 | 14 | | 0.984265 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.029979 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.044529 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.039520 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.042363 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.031543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0887 % Double Excitation Contribution : 1.9113 % ||T1||/||T2|| : 7.1638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.977346 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.033803 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.039903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198079 Printed all double excitations greater than 0.027650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3639 % Double Excitation Contribution : 1.6361 % ||T1||/||T2|| : 7.7539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.979434 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.030132 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.026982 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.029100 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.046432 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.028755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025582 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7448506218 20.2684164479 2 1.3661078894 37.1736866518 3 1.6906742955 46.0055878292 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.492204776609157 @@ 3 2 -196.870947508936467 @@ 3 3 -196.546381102861062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3435 % Double Excitation Contribution (+/-): 0.2077 % / 0.4488 % ||T1||/||T2|| : 12.3013 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 | 14 | | 0.984581 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018686 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023414 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3591 % Double Excitation Contribution (+/-): 0.2004 % / 0.4405 % ||T1||/||T2|| : 12.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.980314 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.017546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5086 % Double Excitation Contribution (+/-): 0.1436 % / 0.3478 % ||T1||/||T2|| : 14.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.969796 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.014451 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014020 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3842087611 37.6662364241 2 1.3962717878 37.9944880802 3 1.8178616103 49.4665307179 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.852846637310819 @@ 4 2 -196.840783610543383 @@ 4 3 -196.419193788095697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6677 % Double Excitation Contribution : 1.3323 % ||T1||/||T2|| : 8.6056 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 | 10 | | -0.695619 | | 7 6 | 1 1 | 8 | | 0.695626 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.009809 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004795 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005228 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009012 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004684 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009012 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005990 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005990 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009809 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004684 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009012 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009012 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008509 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010267 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010267 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.004795 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005227 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.005990 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005990 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010267 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008509 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010267 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006170 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006170 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006915 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006170 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006170 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.006915 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006915 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.006915 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004825 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004825 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005879 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018265 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.013932 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018265 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004825 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.011566 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010581 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008241 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005254 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005879 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010260 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005879 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.004825 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008241 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005253 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010260 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005879 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018265 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.011566 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.013932 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018265 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.010581 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006310 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005590 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.005590 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005834 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005834 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006309 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.005590 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005834 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.005590 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005834 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.005992 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.005992 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005992 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.005992 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013183 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010324 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.015617 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011884 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020335 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011571 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007367 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014354 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.017013 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013741 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.017013 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014354 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010324 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013741 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011570 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007367 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014354 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.015618 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011884 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020335 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013183 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014354 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007105 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008490 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009804 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010781 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010385 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008409 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.005942 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007871 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007105 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.015521 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008491 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.010781 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009164 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.005943 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.015520 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007871 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.010781 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010385 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.008408 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.010781 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009803 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.004617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5654 % Double Excitation Contribution : 1.4346 % ||T1||/||T2|| : 8.2890 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 | 10 | | 0.697546 | | 7 6 | 1 1 | 8 | | 0.697540 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009863 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004817 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005251 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008727 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009021 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005983 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005650 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009863 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009021 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008727 | | 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006305 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008570 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010314 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007418 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004817 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005251 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005650 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005983 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007418 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008570 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010314 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006196 | | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.008417 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.009342 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005985 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006945 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.009344 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.005985 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006196 | | 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.005356 | | 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | -0.008413 | | 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | -0.008413 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006945 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022723 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014526 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018158 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004847 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.011572 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010661 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008304 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005283 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010327 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005907 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004847 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008304 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005283 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010327 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005907 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018159 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011572 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.014526 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022724 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010661 | | 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.005129 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006345 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005618 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005862 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006345 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005618 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005863 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006029 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006029 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013465 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.010571 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014661 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011701 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020844 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011860 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007534 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014564 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017872 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014066 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.017872 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017637 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010571 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014066 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011860 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007534 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017636 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.014661 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011701 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.020844 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013466 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014563 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007524 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008944 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.004850 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007335 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.012622 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011570 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009052 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.006102 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008423 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.007524 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016410 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008944 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004850 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.011044 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009709 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006102 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016410 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008423 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.012622 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011570 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.009052 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.011044 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007334 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.004791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2765 % Double Excitation Contribution : 2.7235 % ||T1||/||T2|| : 5.9764 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 | 5 | | 0.694240 | | 3 2 | 1 1 | 3 | | 0.694052 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.035564 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.036803 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.041364 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.036814 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.035567 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.041366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033006 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3430521009 36.5463067308 2 1.3851682832 37.6923463496 3 1.7920478176 48.7641016867 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.894003297505094 @@ 4 2 -196.851887115175145 @@ 4 3 -196.445007580799086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5842 % Double Excitation Contribution (+/-): 0.1278 % / 0.2880 % ||T1||/||T2|| : 15.4762 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 | 10 | | 0.692355 | | 7 6 | 1 1 | 8 | | 0.692359 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004836 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002865 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003300 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006811 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002585 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002898 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004460 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005679 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002839 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004234 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002733 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003003 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004836 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005679 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002839 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004234 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002898 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004460 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004444 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003504 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003641 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002779 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005048 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002865 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003300 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006811 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002585 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003003 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002733 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002779 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005048 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004444 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003504 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003641 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003046 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003046 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003421 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003933 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003421 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005093 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004783 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005281 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004783 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005281 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.009060 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006799 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006202 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006841 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009370 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005357 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005192 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003103 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004039 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003398 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002598 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003101 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005043 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002906 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003103 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004038 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003398 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002598 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003101 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005042 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002906 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006841 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009369 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005357 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006799 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.009060 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006202 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005192 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003117 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002741 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002869 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003117 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002741 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002869 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002953 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002832 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002953 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.002604 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006275 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.002968 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004895 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007062 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005563 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009774 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009595 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003821 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005473 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002582 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003507 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005365 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008654 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006776 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008654 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006907 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.002968 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004895 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006776 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003821 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005473 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002582 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003507 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006908 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007062 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005563 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.002604 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009774 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009595 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006275 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005365 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003094 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003753 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004122 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004973 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003181 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004669 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005121 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.002789 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003638 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003334 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003094 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006797 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003753 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004021 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003646 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.002789 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006797 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003638 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003334 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004974 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004669 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005121 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004022 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004122 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003646 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.002579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5118 % Double Excitation Contribution (+/-): 0.1474 % / 0.3408 % ||T1||/||T2|| : 14.2769 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 | 10 | | 0.698718 | | 7 6 | 1 1 | 8 | | -0.698714 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004931 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003096 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003579 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007830 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002903 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004350 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.006027 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002903 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004350 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002807 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002807 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004931 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.006026 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002903 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004350 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.002903 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004350 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.003151 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004575 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003585 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003708 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003708 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003096 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003579 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007830 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002807 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002807 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003708 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004575 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003585 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003708 | | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.004182 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.004661 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.004251 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002988 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.004662 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002989 | | 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.004204 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.004204 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005519 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.006081 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005698 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006081 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005519 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005698 | | 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002953 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011453 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.007284 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006578 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006899 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.010046 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.005525 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005316 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003181 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.004140 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003476 | | 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002953 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003171 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005154 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002953 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003181 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004140 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003476 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003171 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005154 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002953 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006899 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.010046 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005525 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007284 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011453 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006578 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005315 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003172 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003172 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006627 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003189 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005191 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006944 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005711 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.010407 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.010224 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.004095 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005818 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003703 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005670 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009461 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007174 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.009461 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008762 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | 0.003189 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.005191 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007174 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.004095 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005818 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003704 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008762 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.006944 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005711 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010407 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010225 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006627 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005670 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003579 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.004276 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.003330 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.006280 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004094 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005580 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005847 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.002989 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004165 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003967 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003579 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.007817 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004276 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004589 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004264 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.002989 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007817 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004165 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003967 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.006280 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005580 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005847 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004590 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003330 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004264 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0156 % Double Excitation Contribution (+/-): 0.3067 % / 0.6777 % ||T1||/||T2|| : 10.0293 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 | 5 | | 0.692330 | | 3 2 | 1 1 | 3 | | 0.692343 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.004123 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005509 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004614 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004996 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.004847 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.004224 | | 5 2 7 1 | 2 1 1 1 | 15 1 | (+) 15 | -0.003997 | | 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004105 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.019072 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005509 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | 0.004123 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.003982 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005480 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.003982 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005811 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005811 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004614 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004996 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.004847 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.004223 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.019071 | | 3 5 1 6 | 1 4 1 1 | 1 16 | (+) 286 | -0.003998 | | 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004105 | | 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.007338 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.011129 | | 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004144 | | 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.004596 | | 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.004268 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004304 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.006489 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014769 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.008779 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006468 | | 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | 0.005378 | | 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004305 | | 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.006488 | | 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004144 | | 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.004596 | | 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.004268 | | 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.007338 | | 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | 0.005378 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014769 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.008780 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.011129 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006469 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.005738 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006316 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.011972 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.011971 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.005738 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006316 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005832 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005022 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008645 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006991 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010525 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010473 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.004771 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005932 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.006258 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008581 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006532 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008582 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006038 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005022 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006532 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.004771 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005932 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006038 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008645 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006991 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010525 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010473 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005832 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.006259 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.008961 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.009556 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.005677 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.014680 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015228 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009151 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010234 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012543 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.009715 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.011872 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.008960 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.019121 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.009556 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.005677 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.018020 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.011590 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.019120 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.009714 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.011871 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.015229 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010234 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012543 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.018018 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.014680 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.011590 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.003969 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1431979048 31.1079974166 2 1.2406667975 33.7602609029 3 1.3552835145 36.8791404253 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.093857493537087 @@ 5 2 -196.996388600892345 @@ 5 3 -196.881771883921004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6109 % Double Excitation Contribution : 1.3891 % ||T1||/||T2|| : 8.4255 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 | 22 | | 0.700928 | | 3 7 | 1 1 | 24 | | -0.700928 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.025006 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034159 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.034159 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3637 % Double Excitation Contribution : 1.6363 % ||T1||/||T2|| : 7.7532 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 | 22 | | 0.691458 | | 3 7 | 1 1 | 24 | | 0.691458 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.036131 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029118 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029118 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.036131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6984 % Double Excitation Contribution : 2.3016 % ||T1||/||T2|| : 6.5152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.980811 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042289 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.058466 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.037896 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.037896 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.037657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030342 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0538324547 28.6762398182 2 1.1048811221 30.0653447203 3 1.2988050466 35.3422831367 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.183222943660610 @@ 5 2 -197.132174276257899 @@ 5 3 -196.938250351783694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6096 % Double Excitation Contribution (+/-): 0.1337 % / 0.2567 % ||T1||/||T2|| : 15.9724 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 | 22 | | 0.693939 | | 3 7 | 1 1 | 24 | | 0.693939 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199609 Printed all double excitations greater than 0.012497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5403 % Double Excitation Contribution (+/-): 0.1478 % / 0.3119 % ||T1||/||T2|| : 14.7150 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 | 22 | | -0.702292 | | 3 7 | 1 1 | 24 | | 0.702292 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014223 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2903 % Double Excitation Contribution (+/-): 0.2567 % / 0.4530 % ||T1||/||T2|| : 11.8280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.975876 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.017004 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018454 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.018316 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018454 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.018316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016849 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1120947444 30.2616373675 2 1.3737404938 37.3813803826 3 1.4709429340 40.0263933269 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.124960653986193 @@ 6 2 -196.863314904539038 @@ 6 3 -196.766112464415102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2762 % Double Excitation Contribution : 1.7238 % ||T1||/||T2|| : 7.5506 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 | 14 | | 0.982381 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.030645 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.034103 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.040666 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.033167 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.029041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution : 1.7237 % ||T1||/||T2|| : 7.5508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.963424 | | 5 2 | 1 1 | 5 | | 0.212768 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.026969 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.027021 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.029788 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.032032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7285 % Double Excitation Contribution : 3.2715 % ||T1||/||T2|| : 5.4375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.949295 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.037598 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.052855 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.054778 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044995 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.048216 | | 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.041008 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.044547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036175 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1028547013 30.0102030052 2 1.3131180879 35.7317608037 3 1.4400796248 39.1865599628 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.134200697061090 @@ 6 2 -196.923937310447712 @@ 6 3 -196.796975773595960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4847 % Double Excitation Contribution (+/-): 0.1499 % / 0.3654 % ||T1||/||T2|| : 13.8941 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 | 14 | | 0.988240 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.015208 | | 2 1 5 1 | 1 2 1 2 | 12 7 | (+) 601 | 0.015004 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.018947 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.014409 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.016646 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4579 % Double Excitation Contribution (+/-): 0.1754 % / 0.3667 % ||T1||/||T2|| : 13.5451 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 | 15 | | 0.927149 | | 5 2 | 1 1 | 5 | | 0.339737 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.014729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9028 % Double Excitation Contribution (+/-): 0.3517 % / 0.7454 % ||T1||/||T2|| : 9.4944 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 | 15 | | -0.328548 | | 5 2 | 1 1 | 5 | | 0.909170 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027161 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026791 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024065 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020949 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1120947444 30.2616373675 2 1.3737404938 37.3813803826 3 1.4709429340 40.0263933269 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.124960653986193 @@ 7 2 -196.863314904539038 @@ 7 3 -196.766112464415102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2762 % Double Excitation Contribution : 1.7238 % ||T1||/||T2|| : 7.5506 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 | 15 | | 0.982381 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.030645 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.034103 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.029041 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.033167 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.040666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution : 1.7237 % ||T1||/||T2|| : 7.5508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.963424 | | 5 3 | 1 1 | 6 | | 0.212768 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.026969 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.027021 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.029788 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.032032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7285 % Double Excitation Contribution : 3.2715 % ||T1||/||T2|| : 5.4375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.949295 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.037598 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.052855 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.054778 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044995 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.044547 | | 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.041008 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.048216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036175 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1028547013 30.0102030052 2 1.3131180879 35.7317608037 3 1.4400796248 39.1865599628 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.134200697061090 @@ 7 2 -196.923937310447712 @@ 7 3 -196.796975773595960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4847 % Double Excitation Contribution (+/-): 0.1499 % / 0.3654 % ||T1||/||T2|| : 13.8941 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 | 15 | | 0.988240 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.015208 | | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.014409 | | 1 1 7 1 | 3 3 1 2 | 17 8 | (+) 834 | 0.015004 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014469 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.016646 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.018947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4579 % Double Excitation Contribution (+/-): 0.1754 % / 0.3667 % ||T1||/||T2|| : 13.5451 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 | 16 | | 0.927149 | | 5 3 | 1 1 | 6 | | 0.339737 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.014729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9028 % Double Excitation Contribution (+/-): 0.3517 % / 0.7454 % ||T1||/||T2|| : 9.4944 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 | 16 | | -0.328548 | | 5 3 | 1 1 | 6 | | 0.909170 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027161 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026791 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024065 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020949 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1410630132 31.0499040604 2 1.1431983200 31.1080087149 3 2.0691556380 56.3045890567 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.095992385160713 @@ 8 2 -197.093857078333798 @@ 8 3 -196.167899760344369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6427 % Double Excitation Contribution : 1.3573 % ||T1||/||T2|| : 8.5250 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 | 10 | | -0.700652 | | 3 6 | 1 1 | 8 | | 0.700653 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010891 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010891 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007173 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007173 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007764 | | 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.004819 | | 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | -0.004820 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012252 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012252 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008656 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008657 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007764 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.005129 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021520 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021520 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015237 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015236 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.005129 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016512 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013640 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008548 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.009609 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013639 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016513 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009610 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.008547 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013840 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013840 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007986 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.007985 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.005306 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.017816 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.016357 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010482 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.005306 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.016358 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.017816 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.005969 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008408 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.005968 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011887 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011886 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008407 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014798 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012416 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014798 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.012416 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010482 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009357 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.009357 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.009871 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.008966 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.004746 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.008966 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.009940 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.007749 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.009940 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006352 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.006368 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006235 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005902 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005533 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.005902 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005533 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.006992 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006364 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006992 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007566 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.004946 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.005150 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.007566 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.005358 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.005358 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009871 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004746 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008966 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008966 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007749 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009940 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.009940 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.006352 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.005902 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.005533 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.006369 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006235 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.005902 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.005533 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006364 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.006992 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.006992 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.004946 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.005151 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005358 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.007566 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.007566 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.005358 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.018710 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.012830 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015230 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005306 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014289 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007336 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.005870 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005306 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011359 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005969 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.005306 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.005870 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.005306 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.011359 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.005969 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015231 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.014289 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.012831 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.018710 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.004660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6109 % Double Excitation Contribution : 1.3891 % ||T1||/||T2|| : 8.4255 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 | 10 | | 0.700922 | | 3 6 | 1 1 | 8 | | 0.700934 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010967 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010967 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007286 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007286 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007817 | | 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.004896 | | 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | 0.004896 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012343 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012343 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008784 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.008784 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007817 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.005168 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021672 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021672 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015463 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015463 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.005169 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016740 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013717 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008505 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009780 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013718 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.016740 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009780 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008504 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013925 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013925 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.008124 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.008123 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020630 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.017461 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011044 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017461 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.020629 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008831 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.007792 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.007790 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.008829 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014893 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012596 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014893 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.012596 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011044 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009504 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009503 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005002 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.009881 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008829 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.004747 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008964 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.007825 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007762 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.009948 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006357 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.006378 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006236 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005909 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005536 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.004773 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.006984 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006334 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006828 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007566 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.006401 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.005525 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007274 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007778 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.005105 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.005366 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005002 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009881 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004746 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008964 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008829 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007763 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009948 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.007825 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006357 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.004773 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006378 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006236 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.005909 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.005536 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.006334 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.006828 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.006984 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.006403 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.007276 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.005525 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007778 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005366 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.005105 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.007566 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.018976 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015974 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.014420 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005311 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014257 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007347 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.005882 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005313 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011379 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005973 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005311 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.005883 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005313 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.011379 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.005973 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.014421 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.014257 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015974 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.018977 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.004714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 56.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2601 % Double Excitation Contribution : 2.7399 % ||T1||/||T2|| : 5.9580 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 | 5 | | 0.696192 | | 7 2 | 1 1 | 3 | | -0.696455 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.036031 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.036018 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.038146 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.038130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033105 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1048810350 30.0653423501 2 1.1426269404 31.0924606849 3 2.0433766881 55.6031081460 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.132174363360434 @@ 8 2 -197.094428457938079 @@ 8 3 -196.193678710261196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5403 % Double Excitation Contribution (+/-): 0.1478 % / 0.3119 % ||T1||/||T2|| : 14.7149 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 | 10 | | 0.702291 | | 3 6 | 1 1 | 8 | | 0.702292 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005320 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005320 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.002999 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003393 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.002999 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003393 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003804 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005982 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005982 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003652 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004119 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003652 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004119 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003804 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010488 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010488 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007241 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007226 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007241 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007225 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008079 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006562 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004477 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003996 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004689 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005450 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006562 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008079 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004689 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003996 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006773 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006773 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003991 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003745 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003990 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003745 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008205 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006623 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004483 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005025 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006624 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.008204 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006024 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005444 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005444 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011170 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006024 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007201 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005819 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006037 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005639 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007201 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005819 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006038 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005025 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004214 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004215 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003319 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.002897 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004269 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010670 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002810 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004910 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004467 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006183 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002890 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004370 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003041 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004940 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004909 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004830 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003300 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003891 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003167 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003109 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002926 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002754 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003389 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003160 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003500 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002913 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005087 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003771 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003319 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.002897 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004269 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010670 | | 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002810 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004910 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006183 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002890 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004370 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004467 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004909 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004830 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003300 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003891 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003041 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004940 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003167 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002926 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002755 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003109 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003159 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003500 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003389 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002913 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003771 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005450 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004476 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002938 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.009618 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002938 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006383 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005639 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011170 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.007369 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005535 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004483 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003632 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002783 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.002906 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005625 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002974 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002782 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002906 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005625 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002974 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007369 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005534 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006383 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009618 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.002712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4943 % Double Excitation Contribution (+/-): 0.1648 % / 0.3409 % ||T1||/||T2|| : 14.0271 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 | 10 | | 0.703685 | | 3 6 | 1 1 | 8 | | -0.703685 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005472 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005472 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003103 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003605 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003103 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003605 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003900 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006155 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006155 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003777 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004351 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003777 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004350 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003900 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010813 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010813 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007675 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007659 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007675 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007659 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008375 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006775 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004561 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004176 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004953 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005738 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006775 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008375 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004953 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004176 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006954 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006954 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004218 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004015 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004218 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004015 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.009814 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007358 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005190 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005488 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007359 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009814 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.002998 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.006515 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.002998 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.003689 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003689 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011881 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006515 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007396 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.006220 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006277 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005813 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007397 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.006220 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006277 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005488 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004483 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004483 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003426 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.002976 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004397 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010996 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | 0.002879 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004959 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004426 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006359 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002925 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004426 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003927 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004999 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004895 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003349 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003927 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003189 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003135 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003425 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003180 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003425 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.003986 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.003209 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.004158 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.004971 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.003656 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005177 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003899 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003426 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.002975 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004397 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010996 | | 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002879 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.004959 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006359 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | 0.002925 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004426 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004426 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.004999 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004895 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003349 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003927 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003927 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003189 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003135 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003180 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003425 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003425 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003212 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003657 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003899 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005738 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004561 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002925 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.009940 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | 0.002925 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008041 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005813 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011880 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007114 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005585 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005190 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003686 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.002949 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005707 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.002998 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002949 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005706 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002998 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007114 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005585 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008041 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009940 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.002844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0151 % Double Excitation Contribution (+/-): 0.3043 % / 0.6806 % ||T1||/||T2|| : 10.0267 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 | 5 | | 0.701254 | | 7 2 | 1 1 | 3 | | 0.701212 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005075 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005075 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.008585 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.008586 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005437 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005437 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005916 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005916 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004478 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.009113 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004479 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.009114 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004939 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010870 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010871 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.018210 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.018254 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.018209 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.018253 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004938 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007119 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007594 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.012815 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010557 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012817 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007593 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007119 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010558 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.012815 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.005909 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.005910 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.009275 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011433 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.009275 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011433 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007823 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008156 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.008846 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.009651 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008158 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006865 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007821 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.016215 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.019147 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.019150 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.015395 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.016221 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006430 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005512 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.007088 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.006089 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006430 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005512 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.007088 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.009650 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.011125 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.011127 | | 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005450 | | 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | -0.004320 | | 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003977 | | 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.004827 | | 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | -0.004441 | | 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004078 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004485 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010893 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005798 | | 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | 0.004320 | | 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005449 | | 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.004827 | | 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | -0.004441 | | 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004077 | | 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003977 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004485 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010894 | | 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004456 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005797 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.008704 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.010686 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004583 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006648 | | 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.004023 | | 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007230 | | 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.008287 | | 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007093 | | 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.004024 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012818 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007231 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004583 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006647 | | 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.008705 | | 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007094 | | 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.008287 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.010686 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.006865 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.006089 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.015384 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.008845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.003970 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.2370553983761852 Iter. 1: Coupled cluster CCSD energy : -198.2418996520623296 Iter. 2: Coupled cluster CCSD energy : -198.2450681172880707 Iter. 3: Coupled cluster CCSD energy : -198.2451020511311413 Iter. 4: Coupled cluster CCSD energy : -198.2451272251823866 Iter. 5: Coupled cluster CCSD energy : -198.2451291529613684 Iter. 6: Coupled cluster CCSD energy : -198.2451287071836248 Iter. 7: Coupled cluster CCSD energy : -198.2451286958894059 Iter. 8: Coupled cluster CCSD energy : -198.2451286905824759 CCSD energy converged to within 0.10D-07 is -198.245128690582 Final 2-norm of the CC vector function: 4.01631597D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.8968957986 Total RSTAR energy: -198.2370553984 Total CCSD energy: -198.2451286906 +--------------------------------------------+ ! 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: 1541 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 1.3931882254 37.9105800795 2 1.5071218153 41.0108707664 3 1.6196906469 44.0740244936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.851940465134106 @@ 1 2 -196.738006875315932 @@ 1 3 -196.625438043700797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3569 % Double Excitation Contribution : 1.6431 % ||T1||/||T2|| : 7.7368 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 | 21 | | 0.695961 | | 7 7 | 1 1 | 23 | | -0.695961 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027516 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2832 % Double Excitation Contribution : 3.7168 % ||T1||/||T2|| : 5.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.273802 | | 5 5 | 1 1 | 15 | | 0.548510 | | 6 6 | 1 1 | 21 | | 0.528442 | | 7 7 | 1 1 | 23 | | 0.528442 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.060052 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.046644 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.060052 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.046644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8199 % Double Excitation Contribution : 5.1801 % ||T1||/||T2|| : 4.2784 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 | 11 | | -0.246948 | | 3 3 | 1 1 | 13 | | -0.246948 | | 5 5 | 1 1 | 15 | | 0.750235 | | 6 6 | 1 1 | 21 | | -0.353910 | | 7 7 | 1 1 | 23 | | -0.353910 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.082736 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.082736 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.056774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 1.2703275307 34.5673705094 2 1.3407199314 36.4828451703 3 1.5192235187 41.3401748677 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.974801159918059 @@ 1 2 -196.904408759218910 @@ 1 3 -196.725905171897580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6697 % Double Excitation Contribution (+/-): 0.1336 % / 0.1967 % ||T1||/||T2|| : 17.3716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.218487 | | 6 6 | 1 1 | 21 | | 0.655450 | | 7 7 | 1 1 | 23 | | 0.655450 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.199669 Printed all double excitations greater than 0.011494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5418 % Double Excitation Contribution (+/-): 0.1098 % / 0.3484 % ||T1||/||T2|| : 14.7392 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 | 21 | | -0.690937 | | 7 7 | 1 1 | 23 | | 0.690937 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.013538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1141 % Double Excitation Contribution (+/-): 0.1817 % / 0.7043 % ||T1||/||T2|| : 10.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.426909 | | 5 5 | 1 1 | 15 | | 0.853980 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.023812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018825 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7961138437 21.6633596750 2 1.4169410091 38.5569262002 3 1.7191016110 46.7791344322 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.449014846912064 @@ 2 2 -196.828187681529556 @@ 2 3 -196.526027079606024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6653 % Double Excitation Contribution : 2.3347 % ||T1||/||T2|| : 6.4677 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 | 13 | | 0.982524 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047081 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.038535 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.030981 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.054369 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.031059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.030560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3752 % Double Excitation Contribution : 2.6248 % ||T1||/||T2|| : 6.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.973934 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.055898 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.039414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8337 % Double Excitation Contribution : 2.1663 % ||T1||/||T2|| : 6.7203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.975200 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033466 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.037902 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.030593 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.053194 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029436 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.7459194786 20.2975015212 2 1.3602007680 37.0129456996 3 1.6848929078 45.8482682679 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.499209212007486 @@ 2 2 -196.884927922622836 @@ 2 3 -196.560235782742723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3174 % Double Excitation Contribution (+/-): 0.1726 % / 0.5100 % ||T1||/||T2|| : 12.0624 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 | 13 | | 0.983851 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.026205 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.017200 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018543 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.017610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1810 % Double Excitation Contribution (+/-): 0.1857 % / 0.6333 % ||T1||/||T2|| : 11.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.978878 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022025 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019293 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.020824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4010 % Double Excitation Contribution (+/-): 0.1274 % / 0.4717 % ||T1||/||T2|| : 12.8815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.966830 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.016865 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.022717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015480 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7961138437 21.6633596750 2 1.4169410091 38.5569262002 3 1.7191016110 46.7791344322 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.449014846912064 @@ 3 2 -196.828187681529556 @@ 3 3 -196.526027079606024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6653 % Double Excitation Contribution : 2.3347 % ||T1||/||T2|| : 6.4677 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 | 14 | | 0.982524 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.030981 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.054369 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.038535 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047081 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.031059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.030560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3752 % Double Excitation Contribution : 2.6248 % ||T1||/||T2|| : 6.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.973934 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.039414 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.055898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8337 % Double Excitation Contribution : 2.1663 % ||T1||/||T2|| : 6.7203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.975200 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033466 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.037902 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031074 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.053194 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.030593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029436 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.7459194786 20.2975015212 2 1.3602007680 37.0129456996 3 1.6848929078 45.8482682679 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.499209212007486 @@ 3 2 -196.884927922622836 @@ 3 3 -196.560235782742694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3174 % Double Excitation Contribution (+/-): 0.1726 % / 0.5100 % ||T1||/||T2|| : 12.0624 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 | 14 | | 0.983851 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018543 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.026205 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.017200 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.017610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1810 % Double Excitation Contribution (+/-): 0.1857 % / 0.6333 % ||T1||/||T2|| : 11.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.978878 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022025 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019293 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.020824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4010 % Double Excitation Contribution (+/-): 0.1274 % / 0.4717 % ||T1||/||T2|| : 12.8815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.966830 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.016865 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.022717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015480 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.3819952403 37.6060034605 2 1.3931871817 37.9105516769 3 1.8099814447 49.2521005055 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.863133450269117 @@ 4 2 -196.851941508908027 @@ 4 3 -196.435147245849578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3749 % Double Excitation Contribution : 1.6251 % ||T1||/||T2|| : 7.7803 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 | 10 | | -0.693562 | | 7 6 | 1 1 | 8 | | 0.693562 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011042 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005354 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005562 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005624 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009853 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005133 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009853 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005410 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005410 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006723 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006723 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011042 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005133 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009853 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009853 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012253 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011632 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011632 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005354 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005562 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005624 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005410 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005410 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006723 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006723 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011632 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012253 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011632 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007287 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007287 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007877 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007287 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007287 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007877 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007877 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007877 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006160 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005168 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005168 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006665 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006160 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006665 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007644 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023755 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017051 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023755 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006160 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012864 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014044 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.009015 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006183 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007644 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012381 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005168 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007644 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006160 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.009015 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006183 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012381 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005168 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007644 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023755 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012864 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017051 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023755 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014044 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.005224 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.005224 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007599 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006731 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006731 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006690 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007132 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007132 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007599 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005212 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006731 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007132 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006690 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006731 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007132 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005212 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.007846 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.007846 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.007846 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.007846 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012893 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010176 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.015897 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011058 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.019513 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011707 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007433 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013856 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.018982 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013330 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.018982 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013856 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010176 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013330 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011707 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007433 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013856 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.015897 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011058 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.019513 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012893 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013856 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.006604 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008795 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006754 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.007123 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010345 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.009740 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.005524 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.006604 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.015396 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008795 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.007123 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008373 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.009740 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.015396 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.005524 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.007123 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010345 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.007123 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006754 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.005099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0955 % Double Excitation Contribution : 1.9045 % ||T1||/||T2|| : 7.1768 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 | 10 | | 0.695040 | | 7 6 | 1 1 | 8 | | 0.695040 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030666 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1097 % Double Excitation Contribution : 7.8903 % ||T1||/||T2|| : 3.4167 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 | 5 | | 0.675367 | | 3 2 | 1 1 | 3 | | 0.675367 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.174114 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.070169 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.070168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191948 Printed all double excitations greater than 0.056179 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 1.3407180956 36.4827952172 2 1.3812622992 37.5860591196 3 1.7883022374 48.6621792667 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.904410594961462 @@ 4 2 -196.863866391334000 @@ 4 3 -196.456826453136614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5418 % Double Excitation Contribution (+/-): 0.1098 % / 0.3484 % ||T1||/||T2|| : 14.7387 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 | 10 | | 0.690937 | | 7 6 | 1 1 | 8 | | 0.690937 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005344 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002741 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002839 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003050 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003236 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006347 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002782 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002785 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004929 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004958 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002734 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004500 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002714 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002907 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003399 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005344 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004958 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002734 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004500 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002785 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004929 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005726 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004495 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003917 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005753 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002741 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002839 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003050 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003236 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006347 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002782 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002714 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003399 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002907 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005753 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005726 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004495 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003917 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003586 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003586 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003899 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003920 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003899 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004419 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003182 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004711 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003182 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004419 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004711 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011866 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008480 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005906 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007381 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003061 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008120 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005784 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007181 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003036 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004618 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003317 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003214 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002972 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006393 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003799 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003061 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003036 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004618 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003317 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003214 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002972 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006393 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003799 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007381 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008120 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005784 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008480 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011866 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005906 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007181 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002772 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003704 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003325 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003570 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002772 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003704 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003325 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003570 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003849 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003271 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003849 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003006 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006377 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004931 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006923 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005185 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009027 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009438 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003364 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005548 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003629 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004358 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009906 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006692 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009906 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006847 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004931 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006692 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003364 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005548 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003629 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006847 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006923 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005185 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003006 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009027 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009438 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006377 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004358 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.002755 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003938 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003743 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003179 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004694 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004480 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004811 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.002955 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.002755 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006503 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003938 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003239 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004811 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006503 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.002955 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003743 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004694 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004480 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003239 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.002708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4112 % Double Excitation Contribution (+/-): 0.1267 % / 0.4622 % ||T1||/||T2|| : 12.9934 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 | 10 | | 0.697167 | | 7 6 | 1 1 | 8 | | -0.697167 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015420 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8295 % Double Excitation Contribution (+/-): 0.2599 % / 0.9106 % ||T1||/||T2|| : 9.1888 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 | 5 | | 0.690430 | | 3 2 | 1 1 | 3 | | 0.690431 | +-----------------------------------------------------------------------------+ | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.029181 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.029181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021638 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1412275299 31.0543807862 2 1.2399809207 33.7415972456 3 1.3567036397 36.9177839977 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.103901160716418 @@ 5 2 -197.005147769905591 @@ 5 3 -196.888425050927566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2746 % Double Excitation Contribution : 1.7254 % ||T1||/||T2|| : 7.5471 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 | 22 | | 0.699528 | | 3 7 | 1 1 | 24 | | -0.699528 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.040659 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.040659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0540 % Double Excitation Contribution : 1.9460 % ||T1||/||T2|| : 7.0984 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 | 22 | | 0.690193 | | 3 7 | 1 1 | 24 | | 0.690193 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.040994 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.027976 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.027976 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.040994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3729 % Double Excitation Contribution : 2.6271 % ||T1||/||T2|| : 6.0881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978307 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.051122 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065243 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.035389 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.035389 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032417 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0512735431 28.6066082921 2 1.1030084681 30.0143872122 3 1.2988230464 35.3427729372 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.193855147445646 @@ 5 2 -197.142120222488359 @@ 5 3 -196.946305644149788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5752 % Double Excitation Contribution (+/-): 0.1252 % / 0.2996 % ||T1||/||T2|| : 15.3103 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 | 22 | | 0.693735 | | 3 7 | 1 1 | 24 | | 0.693735 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015092 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199575 Printed all double excitations greater than 0.013035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4935 % Double Excitation Contribution (+/-): 0.1275 % / 0.3790 % ||T1||/||T2|| : 14.0151 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 | 22 | | -0.701866 | | 3 7 | 1 1 | 24 | | 0.701866 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015935 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2562 % Double Excitation Contribution (+/-): 0.2185 % / 0.5253 % ||T1||/||T2|| : 11.5519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.974929 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.019694 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.017911 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.017911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017249 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1061664331 30.1003198110 2 1.3699932801 37.2794135087 3 1.4693388954 39.9827452164 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.138962257492068 @@ 6 2 -196.875135410524166 @@ 6 3 -196.775789795216724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5670 % Double Excitation Contribution : 2.4330 % ||T1||/||T2|| : 6.3326 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 | 14 | | 0.978166 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.039498 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.032234 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.053414 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.037246 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7249 % Double Excitation Contribution : 2.2751 % ||T1||/||T2|| : 6.5539 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 | 15 | | 0.957244 | | 5 2 | 1 1 | 5 | | 0.228540 | +-----------------------------------------------------------------------------+ | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.033976 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.035564 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6291 % Double Excitation Contribution : 4.3709 % ||T1||/||T2|| : 4.6774 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 | 15 | | -0.207117 | | 5 2 | 1 1 | 5 | | 0.938249 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.058609 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.088992 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055911 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.053984 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041814 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0981873113 29.8831968626 2 1.3092450983 35.6263713953 3 1.4392825590 39.1648707004 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.146941379270999 @@ 6 2 -196.935883592265981 @@ 6 3 -196.805846131553466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3767 % Double Excitation Contribution (+/-): 0.1327 % / 0.4905 % ||T1||/||T2|| : 12.6273 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 | 14 | | 0.987242 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.022879 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.019214 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3192 % Double Excitation Contribution (+/-): 0.1756 % / 0.5052 % ||T1||/||T2|| : 12.0780 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 | 15 | | 0.923341 | | 5 2 | 1 1 | 5 | | 0.348708 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.017881 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.018683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7272 % Double Excitation Contribution (+/-): 0.2897 % / 0.9831 % ||T1||/||T2|| : 8.8072 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 | 15 | | -0.341736 | | 5 2 | 1 1 | 5 | | 0.901072 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.026100 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031646 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.038442 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027783 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.023156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022564 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1061664331 30.1003198110 2 1.3699932801 37.2794135087 3 1.4693388954 39.9827452164 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.138962257492068 @@ 7 2 -196.875135410524166 @@ 7 3 -196.775789795216724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5670 % Double Excitation Contribution : 2.4330 % ||T1||/||T2|| : 6.3326 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 | 15 | | 0.978166 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.032234 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.039498 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033889 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.037246 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.053414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7249 % Double Excitation Contribution : 2.2751 % ||T1||/||T2|| : 6.5539 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 | 16 | | 0.957244 | | 5 3 | 1 1 | 6 | | 0.228540 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.033976 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.035564 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6291 % Double Excitation Contribution : 4.3709 % ||T1||/||T2|| : 4.6774 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 | 16 | | -0.207117 | | 5 3 | 1 1 | 6 | | 0.938249 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.058609 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.088992 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055911 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055530 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.053984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041814 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0981873113 29.8831968626 2 1.3092450983 35.6263713953 3 1.4392825590 39.1648707004 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.146941379270999 @@ 7 2 -196.935883592265981 @@ 7 3 -196.805846131553494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3767 % Double Excitation Contribution (+/-): 0.1327 % / 0.4905 % ||T1||/||T2|| : 12.6273 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 | 15 | | 0.987242 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018065 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.019214 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.022879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3192 % Double Excitation Contribution (+/-): 0.1756 % / 0.5052 % ||T1||/||T2|| : 12.0780 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 | 16 | | 0.923341 | | 5 3 | 1 1 | 6 | | 0.348708 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.017881 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.018683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7272 % Double Excitation Contribution (+/-): 0.2897 % / 0.9831 % ||T1||/||T2|| : 8.8072 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 | 16 | | -0.341736 | | 5 3 | 1 1 | 6 | | 0.901072 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.026100 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031646 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.038442 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027783 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.023156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022564 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1388176051 30.9888033975 2 1.1412275302 31.0543807961 3 2.0620387469 56.1109285977 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.106311085478922 @@ 8 2 -197.103901160350262 @@ 8 3 -196.183089943684138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3399 % Double Excitation Contribution : 1.6601 % ||T1||/||T2|| : 7.6966 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 | 10 | | -0.699362 | | 3 6 | 1 1 | 8 | | 0.699362 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011202 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011202 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.006756 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.006756 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008012 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012742 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012742 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008954 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008954 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008012 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007335 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.020773 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.020773 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.014510 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.014510 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007335 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016529 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012682 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005545 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007041 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012682 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016529 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007041 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.005545 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013288 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013288 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006100 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006100 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006774 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.019701 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017379 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010320 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006774 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017379 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.019701 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007702 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007702 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.009977 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.009977 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014559 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011658 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014559 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011658 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010320 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008623 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008623 | | 6 3 1 1 | 1 2 2 2 | 3 4 | 335 | 0.005234 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005289 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011073 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009765 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005953 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009765 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011291 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.010910 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011291 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007629 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009170 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006831 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007051 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006763 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007051 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006763 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007185 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007747 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008069 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007747 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008513 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.006214 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006169 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.006245 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006577 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008513 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005642 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006732 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005642 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006732 | | 7 2 1 1 | 1 2 2 2 | 3 4 | 696 | -0.005234 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005289 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011073 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005953 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009765 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009765 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010910 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011291 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011291 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007629 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007051 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006763 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009170 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006831 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007051 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006763 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007185 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008069 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007747 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007747 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005642 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.006214 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.006245 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005642 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006169 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006577 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006732 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008513 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008513 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006732 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.024788 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015532 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017810 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006774 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017854 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009443 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006823 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006199 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013222 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007702 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006774 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006823 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006199 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013222 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007702 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.017810 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017854 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015532 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.024788 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.005154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2746 % Double Excitation Contribution : 1.7254 % ||T1||/||T2|| : 7.5471 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 | 10 | | 0.699527 | | 3 6 | 1 1 | 8 | | 0.699528 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011187 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011187 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.006950 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.006950 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008050 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012672 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012672 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009240 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009240 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008050 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007379 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.020953 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.020953 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.014849 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.014849 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007379 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017024 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.012957 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005292 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007151 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012957 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017024 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007151 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005292 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013801 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013801 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006148 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006148 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.024179 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.018754 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011243 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018754 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024179 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014648 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011558 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014648 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011558 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011243 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008833 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008833 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005393 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005674 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.010861 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009681 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005570 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009557 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008561 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010572 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011117 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007441 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009464 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006655 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007022 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006653 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005424 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.005738 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007519 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007131 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007464 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008391 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010754 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.009900 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.010058 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011368 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005448 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006620 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005393 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005674 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.010861 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005570 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009557 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009681 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010572 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011117 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008561 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007441 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005424 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009464 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006655 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007022 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006653 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.005738 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007131 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007464 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007519 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005448 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.010754 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010058 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.009900 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011368 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006620 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008391 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025311 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020501 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016861 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006725 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017883 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009213 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007034 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006208 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013378 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007618 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006725 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007034 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006208 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013378 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007617 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.016861 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017883 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020501 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.025311 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.005254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 56.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8632 % Double Excitation Contribution : 4.1368 % ||T1||/||T2|| : 4.8138 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 | 5 | | 0.691027 | | 7 2 | 1 1 | 3 | | -0.691279 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.042192 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.064687 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.064664 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.042176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040678 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1030098189 30.0144239690 2 1.1398661369 31.0173353988 3 2.0370106563 55.4298796090 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.142118871698699 @@ 8 2 -197.105262553695127 @@ 8 3 -196.208118034259343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4935 % Double Excitation Contribution (+/-): 0.1275 % / 0.3790 % ||T1||/||T2|| : 14.0155 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 | 10 | | 0.701865 | | 3 6 | 1 1 | 8 | | 0.701865 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005536 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005536 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003151 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003151 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003996 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006258 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006258 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003480 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004277 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003480 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004277 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003996 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003607 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010369 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010369 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006554 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.006727 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006554 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006727 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003607 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008116 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006034 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003588 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003634 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004002 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006034 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008116 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003635 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006705 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006705 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003450 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003450 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008873 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005735 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004206 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004967 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005735 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.008873 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005931 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004349 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004349 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009752 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005931 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007115 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005320 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005740 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005353 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007115 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005320 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005740 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004967 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003882 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003882 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.002911 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003327 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003922 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.009924 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005404 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004902 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005616 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004647 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003080 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005618 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006802 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005027 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004098 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004169 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003737 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002919 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003391 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003546 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003438 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003536 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003675 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003962 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003916 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003026 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002995 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003097 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002965 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003306 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005191 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004245 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003369 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.002911 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003327 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003922 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009924 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005404 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005616 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004647 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004902 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006802 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005027 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004098 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004169 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003080 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005618 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003737 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003546 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003438 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.002919 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003391 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003536 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003962 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003916 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003675 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003026 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.002995 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002965 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003097 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003306 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004245 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003369 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004002 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003588 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012854 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007998 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005353 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009752 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008730 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003393 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005774 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004206 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004753 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003603 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003206 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006933 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003847 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003393 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003603 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003206 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006933 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003847 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008730 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005774 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007998 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012854 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.002847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4223 % Double Excitation Contribution (+/-): 0.1510 % / 0.4267 % ||T1||/||T2|| : 13.1192 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 | 10 | | 0.703167 | | 3 6 | 1 1 | 8 | | -0.703167 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005615 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005615 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003368 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003368 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004066 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006328 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006328 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003685 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004560 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003685 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004560 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004066 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003727 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010571 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010571 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006896 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007153 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006896 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007153 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.003727 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008444 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006222 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003539 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004178 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006222 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008444 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003808 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007020 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007020 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003735 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003735 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003418 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011233 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006419 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005032 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005561 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003418 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006419 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011233 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003866 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.006306 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003866 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010456 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006306 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007242 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005697 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005759 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005484 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007242 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005697 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005759 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005561 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004122 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004122 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003488 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003911 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010078 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005574 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004877 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005692 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004877 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004356 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007350 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005283 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004453 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004356 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003775 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003493 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003115 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003845 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003820 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003845 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.006177 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005653 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006062 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004980 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.006889 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005480 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006986 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005989 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003488 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003911 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010078 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005574 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005692 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004877 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004877 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007350 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005283 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004453 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004356 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004356 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003775 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003493 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003115 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003820 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003845 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003845 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.005653 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005480 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004980 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005989 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004178 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003539 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013245 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010485 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005484 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010456 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008200 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003418 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005671 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005032 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004676 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003654 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003222 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007001 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003866 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003418 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003654 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003222 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007001 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003866 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008200 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005671 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010485 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013245 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.003040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.4299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6397 % Double Excitation Contribution (+/-): 0.2604 % / 1.0999 % ||T1||/||T2|| : 8.5154 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 | 5 | | 0.699739 | | 7 2 | 1 1 | 3 | | 0.699745 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.023936 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.032847 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.032847 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.023936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023326 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.2451286905824759 Iter. 1: Coupled cluster CC3 energy : -198.2487066434351846 Iter. 2: Coupled cluster CC3 energy : -198.2486007548763212 Iter. 3: Coupled cluster CC3 energy : -198.2486337068563671 Iter. 4: Coupled cluster CC3 energy : -198.2486359895544297 Iter. 5: Coupled cluster CC3 energy : -198.2486353778408841 Iter. 6: Coupled cluster CC3 energy : -198.2486354014112919 Iter. 7: Coupled cluster CC3 energy : -198.2486354061863096 CC3 energy converged to within 0.10D-07 is -198.248635406186 Final 2-norm of the CC vector function: 3.89501387D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.8968957986 Total RSTAR energy: -198.2451286906 Total CC3 energy: -198.2486354062 +--------------------------------------------+ ! 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: 1541 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= 1.619691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3939863841 37.9322990815 2 1.5047320477 40.9458418833 3 1.6124985636 43.8783179511 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.854649022075137 @@ 1 2 -196.743903358476842 @@ 1 3 -196.636136842622733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1513 % Double Excitation Contribution : 1.8487 % ||T1||/||T2|| : 7.2864 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 | 21 | | 0.694837 | | 7 7 | 1 1 | 23 | | -0.694837 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028383 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028383 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027564 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198143 Printed all double excitations greater than 0.027194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8650 % Double Excitation Contribution : 6.1350 % ||T1||/||T2|| : 3.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.260586 | | 5 5 | 1 1 | 15 | | 0.550525 | | 6 6 | 1 1 | 21 | | 0.520648 | | 7 7 | 1 1 | 23 | | 0.520648 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.107915 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.067235 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.107915 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.067235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193768 Printed all double excitations greater than 0.049538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3255 % Double Excitation Contribution : 12.6745 % ||T1||/||T2|| : 2.6249 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 | 11 | | -0.229715 | | 3 3 | 1 1 | 13 | | -0.229715 | | 5 5 | 1 1 | 15 | | 0.667131 | | 6 6 | 1 1 | 21 | | -0.388235 | | 7 7 | 1 1 | 23 | | -0.388235 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191176 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.079019 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191176 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.079019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.186896 Printed all double excitations greater than 0.071203 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= 1.612499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.393983 37.932219 2 1.504738 40.946016 3 1.612532 43.879233 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.636103211100192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1513 % Double Excitation Contribution : 1.8487 % ||T1||/||T2|| : 7.2864 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 | 21 | | 0.694837 | | 7 7 | 1 1 | 23 | | -0.694837 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028383 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028383 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027564 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198143 Printed all double excitations greater than 0.027194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8721 % Double Excitation Contribution : 6.1279 % ||T1||/||T2|| : 3.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.260609 | | 5 5 | 1 1 | 15 | | 0.550488 | | 6 6 | 1 1 | 21 | | 0.520693 | | 7 7 | 1 1 | 23 | | 0.520693 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.107783 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.067198 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.107783 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.067198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193775 Printed all double excitations greater than 0.049509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3545 % Double Excitation Contribution : 12.6455 % ||T1||/||T2|| : 2.6283 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 | 11 | | -0.229746 | | 3 3 | 1 1 | 13 | | -0.229746 | | 5 5 | 1 1 | 15 | | 0.667475 | | 6 6 | 1 1 | 21 | | -0.388120 | | 7 7 | 1 1 | 23 | | -0.388120 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.190846 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.078948 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.190846 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.078948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.186927 Printed all double excitations greater than 0.071121 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= 1.504738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.393962 37.931629 2 1.504875 40.949732 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= 1.504875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.393962 37.931630 2 1.504875 40.949732 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.743760412914497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1571 % Double Excitation Contribution : 1.8429 % ||T1||/||T2|| : 7.2980 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 | 21 | | 0.694870 | | 7 7 | 1 1 | 23 | | -0.694870 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028351 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028351 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027429 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9814 % Double Excitation Contribution : 6.0186 % ||T1||/||T2|| : 3.9516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.261189 | | 5 5 | 1 1 | 15 | | 0.550186 | | 6 6 | 1 1 | 21 | | 0.521184 | | 7 7 | 1 1 | 23 | | 0.521184 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.105852 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.066566 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.105852 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.066566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193888 Printed all double excitations greater than 0.049066 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.393962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.393941 37.931072 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.854694110875187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1630 % Double Excitation Contribution : 1.8370 % ||T1||/||T2|| : 7.3100 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 | 21 | | 0.694895 | | 7 7 | 1 1 | 23 | | -0.694895 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028323 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028323 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027291 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027107 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.519224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2717719557 34.6066753133 2 1.3416260122 36.5075008835 3 1.5234749155 41.4558612592 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.976863450513321 @@ 1 2 -196.907009394005286 @@ 1 3 -196.725160490713677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6486 % Double Excitation Contribution (+/-): 0.1411 % / 0.2102 % ||T1||/||T2|| : 16.8404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.215722 | | 6 6 | 1 1 | 21 | | 0.655426 | | 7 7 | 1 1 | 23 | | 0.655426 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5118 % Double Excitation Contribution (+/-): 0.1180 % / 0.3702 % ||T1||/||T2|| : 14.2777 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 | 21 | | -0.690287 | | 7 7 | 1 1 | 23 | | 0.690287 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0119 % Double Excitation Contribution (+/-): 0.2081 % / 0.7800 % ||T1||/||T2|| : 10.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.430537 | | 5 5 | 1 1 | 15 | | 0.852094 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.025174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019880 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= 1.523475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271774 34.606740 2 1.341628 36.507559 3 1.523482 41.456050 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.725153563632233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6486 % Double Excitation Contribution (+/-): 0.1411 % / 0.2102 % ||T1||/||T2|| : 16.8404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.215719 | | 6 6 | 1 1 | 21 | | 0.655427 | | 7 7 | 1 1 | 23 | | 0.655427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5118 % Double Excitation Contribution (+/-): 0.1180 % / 0.3702 % ||T1||/||T2|| : 14.2777 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 | 21 | | -0.690287 | | 7 7 | 1 1 | 23 | | 0.690287 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0119 % Double Excitation Contribution (+/-): 0.2081 % / 0.7800 % ||T1||/||T2|| : 10.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.430537 | | 5 5 | 1 1 | 15 | | 0.852095 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.025174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019880 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= 1.341628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271712 34.605047 2 1.341586 36.506426 Converged root to diff. 0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.907048906974580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6494 % Double Excitation Contribution (+/-): 0.1408 % / 0.2098 % ||T1||/||T2|| : 16.8593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.215749 | | 6 6 | 1 1 | 21 | | 0.655433 | | 7 7 | 1 1 | 23 | | 0.655433 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.199649 Printed all double excitations greater than 0.011842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5129 % Double Excitation Contribution (+/-): 0.1177 % / 0.3694 % ||T1||/||T2|| : 14.2930 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 | 21 | | -0.690300 | | 7 7 | 1 1 | 23 | | 0.690300 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013959 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.271712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271691 34.604482 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.976944046086487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6498 % Double Excitation Contribution (+/-): 0.1406 % / 0.2096 % ||T1||/||T2|| : 16.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.215792 | | 6 6 | 1 1 | 21 | | 0.655427 | | 7 7 | 1 1 | 23 | | 0.655427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011835 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.719102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8016245390 21.8133133233 2 1.4158290341 38.5266678227 3 1.7198090453 46.7983847007 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.447010867171940 @@ 2 2 -196.832806372081080 @@ 2 3 -196.528826360837826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3836 % Double Excitation Contribution : 2.6164 % ||T1||/||T2|| : 6.1008 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 | 13 | | 0.980716 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050868 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042397 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032755 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0195 % Double Excitation Contribution : 2.9805 % ||T1||/||T2|| : 5.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.971472 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.064118 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045731 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6505 % Double Excitation Contribution : 2.3495 % ||T1||/||T2|| : 6.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.974115 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.034745 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.039211 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031457 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055510 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030656 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= 1.719809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801626 21.813350 2 1.415829 38.526662 3 1.719809 46.798392 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.528826094291389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3836 % Double Excitation Contribution : 2.6164 % ||T1||/||T2|| : 6.1008 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 | 13 | | 0.980716 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050868 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042397 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032755 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0195 % Double Excitation Contribution : 2.9805 % ||T1||/||T2|| : 5.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.971472 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.064118 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045731 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6505 % Double Excitation Contribution : 2.3495 % ||T1||/||T2|| : 6.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.974115 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.034745 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.039211 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031457 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055510 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030656 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= 1.415829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801151 21.800416 2 1.415958 38.530175 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= 1.415958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801151 21.800422 2 1.415958 38.530175 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.832677502108083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4035 % Double Excitation Contribution : 2.5965 % ||T1||/||T2|| : 6.1248 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 | 13 | | 0.980846 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050565 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042085 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032614 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0426 % Double Excitation Contribution : 2.9574 % ||T1||/||T2|| : 5.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.971642 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.063540 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045252 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034394 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800402 21.780037 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800401 21.780012 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.448234660777558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4367 % Double Excitation Contribution : 2.5633 % ||T1||/||T2|| : 6.1653 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 | 13 | | 0.981061 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050069 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.041572 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032384 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058713 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.032085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032021 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.684893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7515051603 20.4494956524 2 1.3590565963 36.9818112052 3 1.6856426099 45.8686686982 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.497130245896528 @@ 2 2 -196.889578809877207 @@ 2 3 -196.562992796304798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2400 % Double Excitation Contribution (+/-): 0.1921 % / 0.5679 % ||T1||/||T2|| : 11.4273 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 | 13 | | 0.982767 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028414 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.019051 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020277 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2067 % / 0.7174 % ||T1||/||T2|| : 10.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.977084 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025432 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019404 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019992 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1392 % / 0.5144 % ||T1||/||T2|| : 12.3290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.966078 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017599 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016169 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= 1.685643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751507 20.449543 2 1.359057 36.981815 3 1.685643 45.868680 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.562992367602163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2400 % Double Excitation Contribution (+/-): 0.1921 % / 0.5679 % ||T1||/||T2|| : 11.4273 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 | 13 | | 0.982766 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028414 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.019051 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020277 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2067 % / 0.7174 % ||T1||/||T2|| : 10.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.977084 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025432 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019404 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019992 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1392 % / 0.5144 % ||T1||/||T2|| : 12.3290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.966078 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017599 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016169 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= 1.359057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751013 20.436090 2 1.359174 36.984996 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= 1.359174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751013 20.436096 2 1.359174 36.984997 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.889461735080289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2457 % Double Excitation Contribution (+/-): 0.1907 % / 0.5636 % ||T1||/||T2|| : 11.4707 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 | 13 | | 0.982854 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028244 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018892 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020132 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0830 % Double Excitation Contribution (+/-): 0.2052 % / 0.7118 % ||T1||/||T2|| : 10.3947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.977229 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025180 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019193 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019954 | | 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019152 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750296 20.416600 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.750296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750295 20.416571 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.498340188829502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2546 % Double Excitation Contribution (+/-): 0.1885 % / 0.5570 % ||T1||/||T2|| : 11.5390 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 | 13 | | 0.982985 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.027965 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018647 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.019907 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.719102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8016245390 21.8133133233 2 1.4158290341 38.5266678227 3 1.7198090453 46.7983847007 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.447010867171940 @@ 3 2 -196.832806372081080 @@ 3 3 -196.528826360837797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3836 % Double Excitation Contribution : 2.6164 % ||T1||/||T2|| : 6.1008 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 | 14 | | 0.980716 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032755 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059726 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042397 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0195 % Double Excitation Contribution : 2.9805 % ||T1||/||T2|| : 5.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.971472 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037142 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045731 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.064118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6505 % Double Excitation Contribution : 2.3495 % ||T1||/||T2|| : 6.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.974115 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.034745 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.039211 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031963 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055510 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030656 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= 1.719809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801626 21.813350 2 1.415829 38.526662 3 1.719809 46.798392 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.528826094291361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3836 % Double Excitation Contribution : 2.6164 % ||T1||/||T2|| : 6.1008 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 | 14 | | 0.980716 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032755 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059726 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042397 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0195 % Double Excitation Contribution : 2.9805 % ||T1||/||T2|| : 5.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.971472 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037142 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045731 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.064118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6505 % Double Excitation Contribution : 2.3495 % ||T1||/||T2|| : 6.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.974115 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.034745 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.039211 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031963 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055510 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030656 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= 1.415829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801151 21.800416 2 1.415958 38.530175 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= 1.415958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.801151 21.800422 2 1.415958 38.530175 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.832677502108083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4035 % Double Excitation Contribution : 2.5965 % ||T1||/||T2|| : 6.1248 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 | 14 | | 0.980846 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032614 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059348 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042085 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0426 % Double Excitation Contribution : 2.9574 % ||T1||/||T2|| : 5.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.971642 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036759 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045252 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.063540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034394 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800402 21.780037 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800401 21.780012 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.448234660777558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4367 % Double Excitation Contribution : 2.5633 % ||T1||/||T2|| : 6.1653 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 | 14 | | 0.981061 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032384 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058713 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.041572 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050069 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.032085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032021 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.684893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7515051603 20.4494956524 2 1.3590565963 36.9818112052 3 1.6856426099 45.8686686982 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.497130245896528 @@ 3 2 -196.889578809877207 @@ 3 3 -196.562992796304769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2400 % Double Excitation Contribution (+/-): 0.1921 % / 0.5679 % ||T1||/||T2|| : 11.4273 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 | 14 | | 0.982767 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020277 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028414 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.019051 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2067 % / 0.7174 % ||T1||/||T2|| : 10.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.977084 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019404 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025432 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019992 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1392 % / 0.5144 % ||T1||/||T2|| : 12.3290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.966078 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017599 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016169 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= 1.685643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751507 20.449543 2 1.359057 36.981815 3 1.685643 45.868680 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.562992367602135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2400 % Double Excitation Contribution (+/-): 0.1921 % / 0.5679 % ||T1||/||T2|| : 11.4273 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 | 14 | | 0.982766 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020277 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028414 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.019051 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2067 % / 0.7174 % ||T1||/||T2|| : 10.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.977084 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019404 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025432 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019992 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.1392 % / 0.5144 % ||T1||/||T2|| : 12.3290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.966078 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017599 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016169 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= 1.359057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751013 20.436090 2 1.359174 36.984996 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= 1.359174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751013 20.436096 2 1.359174 36.984997 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.889461735080289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2457 % Double Excitation Contribution (+/-): 0.1907 % / 0.5636 % ||T1||/||T2|| : 11.4707 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 | 14 | | 0.982854 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020132 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028244 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018892 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0830 % Double Excitation Contribution (+/-): 0.2052 % / 0.7118 % ||T1||/||T2|| : 10.3947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.977229 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019193 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025180 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019954 | | 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019152 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750296 20.416600 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.750296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750295 20.416571 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.498340188829502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2546 % Double Excitation Contribution (+/-): 0.1885 % / 0.5570 % ||T1||/||T2|| : 11.5390 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 | 14 | | 0.982985 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.019907 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.027965 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018647 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017268 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.809981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3830499040 37.6347023190 2 1.3940291944 37.9334640084 3 1.6558720880 45.0585715898 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.865585502195898 @@ 4 2 -196.854606211797886 @@ 4 3 -196.592763318161758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2681 % Double Excitation Contribution : 1.7319 % ||T1||/||T2|| : 7.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.692710 | | 7 6 | 1 1 | 8 | | 0.692710 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011199 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005601 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005760 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005702 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009987 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005398 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009987 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005578 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005578 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006795 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006795 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011199 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005398 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009987 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009987 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012981 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011776 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011776 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005601 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005760 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005702 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005578 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005578 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006795 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006795 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011776 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012981 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011776 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007516 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007516 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007961 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007516 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007516 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007961 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007961 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007961 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006289 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005281 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005281 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006374 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006289 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006374 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007782 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024477 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017237 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024477 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006289 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012901 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014505 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008935 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006177 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007782 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012724 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005281 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007782 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006289 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008935 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006177 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012724 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005281 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007782 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024477 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012901 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017237 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024477 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014505 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007747 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006845 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006845 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006965 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007261 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007261 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007747 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005305 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006845 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007261 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006965 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006845 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007261 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005305 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008098 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008098 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008098 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008098 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013288 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010559 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016556 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011320 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020165 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.012011 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007497 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014221 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019722 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013607 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019722 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014221 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010559 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013607 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.012011 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007497 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014221 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016556 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011320 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020165 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013288 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014221 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007237 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009043 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007855 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009270 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010654 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010626 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006254 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007237 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016408 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009043 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009270 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008614 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010626 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016408 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006254 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009270 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010654 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009270 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007855 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.005264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8028 % Double Excitation Contribution : 2.1972 % ||T1||/||T2|| : 6.6717 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 | 10 | | 0.693597 | | 7 6 | 1 1 | 8 | | 0.693597 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.039297 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031440 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2800 % Double Excitation Contribution : 99.7200 % ||T1||/||T2|| : 0.0530 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 | 5 | | -0.015977 | | 3 2 | 1 1 | 3 | | -0.015977 | | 6 7 | 1 1 | 10 | | 0.033514 | | 7 6 | 1 1 | 8 | | 0.033514 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.935322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.010583 Printed all double excitations greater than 0.199720 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= 1.655872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383006 37.633502 2 1.393994 37.932500 3 1.661929 45.223392 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= 1.661929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383008 37.633567 2 1.393996 37.932556 3 1.661700 45.217170 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= 1.661700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383008 37.633564 2 1.393996 37.932554 3 1.661709 45.217405 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.586926297447633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2716 % Double Excitation Contribution : 1.7284 % ||T1||/||T2|| : 7.5404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.692730 | | 7 6 | 1 1 | 8 | | 0.692730 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011196 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005598 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005755 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005701 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009985 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005390 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009985 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005575 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005575 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006794 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006794 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011196 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005390 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009985 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009985 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012961 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011774 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011774 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005598 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005755 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005701 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005575 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005575 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006794 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006794 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011774 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012961 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011774 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007512 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007512 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007960 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007512 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007512 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007960 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007960 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007960 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006287 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005279 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005279 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006383 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006287 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006383 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007780 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024443 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017216 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024443 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006287 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012884 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014486 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008929 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007780 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012708 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005279 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007780 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006287 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008929 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012708 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005279 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007780 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024443 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012884 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017216 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024443 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014486 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007744 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006843 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006843 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006959 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007258 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007258 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007744 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005303 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006843 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007258 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006959 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006843 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007258 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005303 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008092 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008092 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008092 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008092 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013276 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010550 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016529 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011316 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020149 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.012007 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007496 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014207 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019694 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013603 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019694 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014207 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010550 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013603 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.012007 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007496 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014207 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016529 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011316 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020149 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013276 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014207 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007218 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009040 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007823 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009207 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010649 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010604 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006232 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007218 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016382 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009040 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009207 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008610 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010604 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016382 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006232 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009207 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010649 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009207 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007823 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.005259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8164 % Double Excitation Contribution : 2.1836 % ||T1||/||T2|| : 6.6929 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 | 10 | | 0.693654 | | 7 6 | 1 1 | 8 | | 0.693654 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.038389 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031403 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2790 % Double Excitation Contribution : 99.7210 % ||T1||/||T2|| : 0.0529 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 | 5 | | -0.016395 | | 3 2 | 1 1 | 3 | | -0.016395 | | 6 7 | 1 1 | 10 | | 0.033230 | | 7 6 | 1 1 | 8 | | 0.033230 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.934126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.010564 Printed all double excitations greater than 0.199721 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= 1.393996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.382940 37.631724 2 1.393941 37.931074 Converged root to diff. 0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.854694054381440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2772 % Double Excitation Contribution : 1.7228 % ||T1||/||T2|| : 7.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.692765 | | 7 6 | 1 1 | 8 | | 0.692765 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011191 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005588 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005748 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005699 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009981 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005378 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009981 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005570 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005570 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006793 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006793 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011191 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005378 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009981 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009981 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012927 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011769 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011769 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005588 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005748 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005699 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005570 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005570 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006793 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006793 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011769 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012927 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011769 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007505 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007505 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007958 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007505 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007505 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007958 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007958 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007958 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006284 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005275 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005275 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006398 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006284 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006398 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007776 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024388 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017187 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024388 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006284 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012861 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014454 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008922 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007776 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012685 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005275 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007776 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006284 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008922 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012685 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005275 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007776 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024388 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012861 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017187 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024388 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014454 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007740 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006839 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006839 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006948 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007254 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007254 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007740 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005300 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006839 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007254 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006948 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006839 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007254 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005300 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008084 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008084 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008084 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008084 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013257 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010535 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016487 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011308 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020124 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011999 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007495 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019650 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013594 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019650 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010535 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013594 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011999 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007495 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016487 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011308 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020124 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013257 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007191 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009034 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007774 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009106 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010640 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010560 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006202 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007191 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016344 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009034 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009106 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008604 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010560 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016344 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006202 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009106 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010640 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009106 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007774 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.005250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8373 % Double Excitation Contribution : 2.1627 % ||T1||/||T2|| : 6.7260 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 | 10 | | 0.693742 | | 7 6 | 1 1 | 8 | | 0.693742 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.037009 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031339 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029412 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.382940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.382937 37.631620 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.865698782335642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2772 % Double Excitation Contribution : 1.7228 % ||T1||/||T2|| : 7.5529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.692765 | | 7 6 | 1 1 | 8 | | 0.692765 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011191 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005588 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005748 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005699 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009981 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005378 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009981 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005570 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005570 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006793 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006793 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011191 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005378 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009981 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009981 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012927 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011769 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011769 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005588 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005748 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005699 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005570 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005570 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006793 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006793 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011769 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012927 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011769 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007505 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007505 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007958 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007505 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007505 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007958 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007958 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007958 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006284 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005275 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005275 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006398 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006284 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006398 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007776 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024388 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017187 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024388 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006284 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012861 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014454 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008922 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007776 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012685 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005275 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007776 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006284 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008922 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012685 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005275 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007776 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024388 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012861 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017187 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024388 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014454 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007740 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006839 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006839 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006948 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007254 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007254 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007740 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005300 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006839 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007254 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006948 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006839 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007254 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005300 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008084 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008084 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008084 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008084 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013257 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010535 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016487 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011308 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020124 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011999 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007495 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019650 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013594 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019650 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010535 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013594 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011999 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007495 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016487 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011308 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020124 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013257 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007191 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009034 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007774 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009106 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010640 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010560 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006202 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007191 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016344 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009034 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009106 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008604 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010560 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016344 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006202 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009106 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010640 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009106 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007774 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.005250 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.788302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3417004648 36.5095268422 2 1.3822666934 37.6133900737 3 1.6050304833 43.6751011503 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.906934941392365 @@ 4 2 -196.866368712823146 @@ 4 3 -196.643604922866871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5101 % Double Excitation Contribution (+/-): 0.1184 % / 0.3714 % ||T1||/||T2|| : 14.2528 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 | 10 | | 0.690258 | | 7 6 | 1 1 | 8 | | 0.690258 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005427 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002932 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002926 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003113 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003316 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006785 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002840 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002807 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004994 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005146 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004571 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002809 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002955 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003450 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005427 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005146 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004571 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002807 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004994 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006168 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004725 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003956 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005820 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002932 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002926 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003113 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003316 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006785 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002840 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002809 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003450 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002955 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005820 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006168 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004725 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003956 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003709 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003709 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003957 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003988 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003957 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004727 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003528 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004850 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003528 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004727 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004850 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012262 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008589 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006002 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007534 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003121 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008613 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005806 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007421 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002938 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004602 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003473 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003007 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006556 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003860 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003121 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002938 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004602 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003473 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003007 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006556 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003860 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007534 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008613 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005806 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008589 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012262 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006002 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007421 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002857 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003775 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003376 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003628 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002857 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003775 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003376 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003628 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003984 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003363 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003984 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003271 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006549 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005103 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007213 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005307 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009377 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009736 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003449 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005687 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003656 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004497 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010316 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006830 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010316 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007014 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005103 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006830 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003449 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005687 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003656 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007014 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007213 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005307 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003271 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009377 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009736 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006549 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004497 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003046 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004054 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003026 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004747 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003237 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004837 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005016 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005219 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003241 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003046 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006931 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004054 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003316 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005219 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006931 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003241 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004747 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004837 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005016 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003026 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003316 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3072 % Double Excitation Contribution (+/-): 0.1383 % / 0.5545 % ||T1||/||T2|| : 11.9729 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 | 10 | | 0.696359 | | 7 6 | 1 1 | 8 | | -0.696359 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.023681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4549 % Double Excitation Contribution (+/-): 0.4775 % / 98.0675 % ||T1||/||T2|| : 0.1215 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 | 5 | | -0.031138 | | 3 2 | 1 1 | 3 | | 0.031138 | | 6 7 | 1 1 | 10 | | 0.078883 | | 7 6 | 1 1 | 8 | | -0.078883 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.930887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.024124 Printed all double excitations greater than 0.198540 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= 1.605030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341652 36.508213 2 1.382224 37.612224 3 1.612563 43.880061 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= 1.612563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341656 36.508320 2 1.382228 37.612337 3 1.612268 43.872044 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= 1.612268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341656 36.508316 2 1.382228 37.612332 3 1.612280 43.872358 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.636355877193552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5113 % Double Excitation Contribution (+/-): 0.1181 % / 0.3706 % ||T1||/||T2|| : 14.2699 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 | 10 | | 0.690274 | | 7 6 | 1 1 | 8 | | 0.690274 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005425 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002926 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003111 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003315 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006771 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002838 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004992 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005138 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004569 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002807 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002953 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003449 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005425 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005138 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004569 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004992 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006154 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004719 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003955 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005818 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002926 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003111 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003315 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006771 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002838 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002807 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003449 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002953 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005818 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006154 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004719 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003955 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003707 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003707 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003955 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003986 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003955 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004717 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003513 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004843 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003513 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004717 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004843 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012245 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008580 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005997 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007524 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003120 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008590 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005797 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007411 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002937 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004599 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003467 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003003 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006549 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003859 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003120 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002937 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004599 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003467 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003003 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006549 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003859 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007524 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008590 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005797 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008580 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012245 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005997 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007411 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002855 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003774 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003375 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003627 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002855 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003774 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003375 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003627 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003982 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003361 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003982 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003264 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006541 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005096 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007199 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005301 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009366 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009726 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003445 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005682 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004489 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010300 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006824 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010300 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007006 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005096 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006824 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003445 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005682 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007006 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007199 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005301 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003264 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009366 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009726 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006541 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004489 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003037 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004050 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003011 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004730 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003234 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004832 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005001 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005208 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003231 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003037 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006919 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004050 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003312 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005208 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006919 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003231 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004730 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004832 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005001 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003011 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003312 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3134 % Double Excitation Contribution (+/-): 0.1379 % / 0.5487 % ||T1||/||T2|| : 12.0272 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 | 10 | | 0.696389 | | 7 6 | 1 1 | 8 | | -0.696389 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.022911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4303 % Double Excitation Contribution (+/-): 0.4813 % / 98.0884 % ||T1||/||T2|| : 0.1205 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 | 5 | | -0.031721 | | 3 2 | 1 1 | 3 | | 0.031721 | | 6 7 | 1 1 | 10 | | 0.077853 | | 7 6 | 1 1 | 8 | | -0.077853 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.929563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.023919 Printed all double excitations greater than 0.198565 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= 1.382228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341599 36.506779 2 1.382171 37.610778 Converged root to diff. 0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.866464688290904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5127 % Double Excitation Contribution (+/-): 0.1177 % / 0.3696 % ||T1||/||T2|| : 14.2905 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 | 10 | | 0.690293 | | 7 6 | 1 1 | 8 | | 0.690293 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005422 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002919 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002923 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003109 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003313 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006754 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002837 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004990 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005129 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004566 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002805 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002952 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003448 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005422 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005129 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004566 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004990 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006136 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004711 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005816 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002919 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002923 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003109 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003313 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006754 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002837 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002805 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003448 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002952 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005816 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006136 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004711 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003703 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003703 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003954 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003984 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003954 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004705 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003495 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004839 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003495 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004705 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004839 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012222 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008567 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005995 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007509 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003118 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008562 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005786 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007398 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002936 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004595 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003458 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002998 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006539 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003857 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003118 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002936 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004595 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003458 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002998 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006539 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003857 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007509 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008562 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005786 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008567 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012222 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005995 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007398 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002852 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003771 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003374 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003625 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002852 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003771 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003374 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003625 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003978 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003359 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003978 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003255 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006534 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005089 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007182 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005297 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009354 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009716 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003443 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005679 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004480 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010281 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006820 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010281 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006997 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005089 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006820 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003443 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005679 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006997 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007182 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005297 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003255 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009354 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009716 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006534 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004480 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003026 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004047 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002993 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004698 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003232 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004828 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004981 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005192 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003220 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003026 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006905 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004047 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003310 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005192 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006905 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003220 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004698 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004828 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004981 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002993 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003310 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.002792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3204 % Double Excitation Contribution (+/-): 0.1375 % / 0.5422 % ||T1||/||T2|| : 12.0888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.696429 | | 7 6 | 1 1 | 8 | | -0.696429 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.022076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016488 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.341599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341580 36.506262 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.907054917848654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5127 % Double Excitation Contribution (+/-): 0.1177 % / 0.3696 % ||T1||/||T2|| : 14.2905 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 | 10 | | 0.690293 | | 7 6 | 1 1 | 8 | | 0.690293 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005422 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002919 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002923 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003109 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003313 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006754 | | 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002837 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004990 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005129 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004566 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002805 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002952 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003448 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005422 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005129 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004566 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004990 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006136 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004711 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005816 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002919 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002923 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003109 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003313 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006754 | | 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002837 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002805 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003448 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002952 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005816 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006136 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004711 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003703 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003703 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003954 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003984 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003954 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004705 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003495 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004839 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003495 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004705 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004839 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012222 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008567 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005995 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007509 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003118 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008562 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005786 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007398 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002936 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004595 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003458 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002998 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006539 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003857 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003118 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002936 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004595 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003458 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002998 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006539 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003857 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007509 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008562 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005786 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008567 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012222 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005995 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007398 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002852 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003771 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003374 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003625 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002852 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003771 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003374 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003625 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003978 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003359 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003978 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003255 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006534 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005089 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007182 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005297 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009354 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009716 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003443 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005679 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004480 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010281 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006820 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010281 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006997 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005089 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006820 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003443 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005679 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006997 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007182 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005297 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003255 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009354 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009716 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006534 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004480 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003026 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004047 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002993 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004698 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003232 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004828 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004981 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005192 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003220 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003026 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006905 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004047 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003310 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005192 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006905 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003220 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004698 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004828 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004981 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002993 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003310 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.002792 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 1.356704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1422065404 31.0810210176 2 1.2402213654 33.7481400806 3 1.3619847069 37.0614891472 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.106428865798875 @@ 5 2 -197.008414040737989 @@ 5 3 -196.886650699298713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1555 % Double Excitation Contribution : 1.8445 % ||T1||/||T2|| : 7.2948 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 | 22 | | 0.698993 | | 3 7 | 1 1 | 24 | | -0.698993 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041824 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9043 % Double Excitation Contribution : 2.0957 % ||T1||/||T2|| : 6.8350 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 | 22 | | 0.690007 | | 3 7 | 1 1 | 24 | | 0.690007 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042624 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029236 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029236 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0683 % Double Excitation Contribution : 2.9317 % ||T1||/||T2|| : 5.7542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.976361 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.054057 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.068592 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.038855 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.038855 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.042117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034244 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= 1.361985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.142208 31.081073 2 1.240223 33.748182 3 1.361993 37.061728 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.886641907216131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1555 % Double Excitation Contribution : 1.8445 % ||T1||/||T2|| : 7.2948 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 | 22 | | 0.698993 | | 3 7 | 1 1 | 24 | | -0.698993 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041824 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9043 % Double Excitation Contribution : 2.0957 % ||T1||/||T2|| : 6.8350 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 | 22 | | 0.690007 | | 3 7 | 1 1 | 24 | | 0.690007 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042624 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029236 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029236 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.028953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0683 % Double Excitation Contribution : 2.9317 % ||T1||/||T2|| : 5.7542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.976361 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.054057 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.068592 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.038855 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.038855 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.042117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034244 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.240223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.142182 31.080358 2 1.240208 33.747776 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.008427433521405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1580 % Double Excitation Contribution : 1.8420 % ||T1||/||T2|| : 7.3000 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 | 22 | | 0.699004 | | 3 7 | 1 1 | 24 | | -0.699004 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041791 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution : 2.0927 % ||T1||/||T2|| : 6.8400 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 | 22 | | 0.690015 | | 3 7 | 1 1 | 24 | | 0.690015 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042587 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029204 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029204 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.142182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.142162 31.079817 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.106473123630337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1605 % Double Excitation Contribution : 1.8395 % ||T1||/||T2|| : 7.3049 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 | 22 | | 0.699014 | | 3 7 | 1 1 | 24 | | -0.699014 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041758 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027126 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 1.298823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0525887026 28.6423956002 2 1.1039795750 30.0408123743 3 1.3037676193 35.4773216103 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.196046703635659 @@ 5 2 -197.144655831223076 @@ 5 3 -196.944867786847482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5446 % Double Excitation Contribution (+/-): 0.1325 % / 0.3229 % ||T1||/||T2|| : 14.7853 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 | 22 | | 0.693453 | | 3 7 | 1 1 | 24 | | 0.693453 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015904 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4573 % Double Excitation Contribution (+/-): 0.1380 % / 0.4047 % ||T1||/||T2|| : 13.5379 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 | 22 | | -0.701576 | | 3 7 | 1 1 | 24 | | 0.701576 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016827 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1725 % Double Excitation Contribution (+/-): 0.2461 % / 0.5815 % ||T1||/||T2|| : 10.9472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.974152 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018737 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.020546 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018643 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.019482 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018643 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.019482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018194 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= 1.303768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.052591 28.642472 2 1.103982 30.040883 3 1.303777 35.477569 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.944858681882295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5446 % Double Excitation Contribution (+/-): 0.1325 % / 0.3229 % ||T1||/||T2|| : 14.7853 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 | 22 | | 0.693453 | | 3 7 | 1 1 | 24 | | 0.693453 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015904 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4573 % Double Excitation Contribution (+/-): 0.1380 % / 0.4047 % ||T1||/||T2|| : 13.5379 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 | 22 | | -0.701576 | | 3 7 | 1 1 | 24 | | 0.701576 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016827 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1725 % Double Excitation Contribution (+/-): 0.2461 % / 0.5815 % ||T1||/||T2|| : 10.9472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.974152 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018737 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.020546 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018643 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.019482 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018643 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.019482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018194 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.052529 28.640781 2 1.103936 30.039617 Converged root to diff. 0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.144699747814570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5456 % Double Excitation Contribution (+/-): 0.1322 % / 0.3222 % ||T1||/||T2|| : 14.8016 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 | 22 | | 0.693463 | | 3 7 | 1 1 | 24 | | 0.693463 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015878 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4585 % Double Excitation Contribution (+/-): 0.1376 % / 0.4038 % ||T1||/||T2|| : 13.5529 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 | 22 | | -0.701586 | | 3 7 | 1 1 | 24 | | 0.701586 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016798 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014717 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.052529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.052503 28.640061 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.196132513959270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5456 % Double Excitation Contribution (+/-): 0.1322 % / 0.3222 % ||T1||/||T2|| : 14.8016 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 | 22 | | 0.693463 | | 3 7 | 1 1 | 24 | | 0.693463 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015878 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013481 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.469339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1089594293 30.1763211033 2 1.3716830338 37.3253940462 3 1.4741727284 40.1142805055 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.139675976911349 @@ 6 2 -196.876952372415388 @@ 6 3 -196.774462677742378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3145 % Double Excitation Contribution : 2.6855 % ||T1||/||T2|| : 6.0197 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 | 14 | | 0.976734 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034325 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041514 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036929 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033330 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055488 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039205 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5081 % Double Excitation Contribution : 2.4919 % ||T1||/||T2|| : 6.2554 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 | 15 | | 0.957211 | | 5 2 | 1 1 | 5 | | 0.222780 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034225 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035944 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037282 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5899 % Double Excitation Contribution : 5.4101 % ||T1||/||T2|| : 4.1814 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 | 15 | | -0.201769 | | 5 2 | 1 1 | 5 | | 0.933194 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.062316 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.109134 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.069150 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.059145 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.061046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046519 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= 1.474173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108963 30.176429 2 1.371686 37.325467 3 1.474180 40.114472 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.774455648146045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3144 % Double Excitation Contribution : 2.6856 % ||T1||/||T2|| : 6.0197 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 | 14 | | 0.976734 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034325 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041514 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036929 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033330 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055488 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039205 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5081 % Double Excitation Contribution : 2.4919 % ||T1||/||T2|| : 6.2554 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 | 15 | | 0.957212 | | 5 2 | 1 1 | 5 | | 0.222773 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034225 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035944 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037282 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5899 % Double Excitation Contribution : 5.4101 % ||T1||/||T2|| : 4.1814 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 | 15 | | -0.201768 | | 5 2 | 1 1 | 5 | | 0.933194 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.062317 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.109134 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.069150 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.059145 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.061046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046519 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= 1.371686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108892 30.174476 2 1.371646 37.324398 Converged root to diff. 0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.876988990335690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3199 % Double Excitation Contribution : 2.6801 % ||T1||/||T2|| : 6.0259 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 | 14 | | 0.976762 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034223 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041470 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036837 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033281 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055432 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039151 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5124 % Double Excitation Contribution : 2.4876 % ||T1||/||T2|| : 6.2610 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 | 15 | | 0.957231 | | 5 2 | 1 1 | 5 | | 0.222802 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034107 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035918 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037247 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031544 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108727 30.169998 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108727 30.169995 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.139908460361710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3335 % Double Excitation Contribution : 2.6665 % ||T1||/||T2|| : 6.0417 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 | 14 | | 0.976836 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.033944 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041366 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036576 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033165 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055307 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039029 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032659 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.439283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1013048762 29.9680301199 2 1.3112598065 35.6811943947 3 1.4439148141 39.2909207728 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.147330529939211 @@ 6 2 -196.937375599651688 @@ 6 3 -196.804720592089666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3192 % Double Excitation Contribution (+/-): 0.1441 % / 0.5368 % ||T1||/||T2|| : 12.0781 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 | 14 | | 0.986910 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017423 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024025 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020141 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2388 % Double Excitation Contribution (+/-): 0.1966 % / 0.5645 % ||T1||/||T2|| : 11.4181 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 | 15 | | 0.924887 | | 5 2 | 1 1 | 5 | | 0.342902 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020465 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4483 % Double Excitation Contribution (+/-): 0.3356 % / 1.2161 % ||T1||/||T2|| : 7.9652 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 | 15 | | -0.335364 | | 5 2 | 1 1 | 5 | | 0.900773 | | 5 2 | 2 1 | 6 | | -0.202429 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027584 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034036 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.047059 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034443 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.025531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024914 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= 1.443915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101310 29.968176 2 1.311264 35.681308 3 1.443925 39.291208 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.804710027756727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3192 % Double Excitation Contribution (+/-): 0.1441 % / 0.5368 % ||T1||/||T2|| : 12.0781 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 | 14 | | 0.986910 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017423 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024025 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020141 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2388 % Double Excitation Contribution (+/-): 0.1966 % / 0.5645 % ||T1||/||T2|| : 11.4181 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 | 15 | | 0.924890 | | 5 2 | 1 1 | 5 | | 0.342894 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020464 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4483 % Double Excitation Contribution (+/-): 0.3356 % / 1.2161 % ||T1||/||T2|| : 7.9652 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 | 15 | | -0.335356 | | 5 2 | 1 1 | 5 | | 0.900776 | | 5 2 | 2 1 | 6 | | -0.202429 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027584 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034036 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.047059 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034443 | | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.025531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024914 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= 1.311264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101212 29.965506 2 1.311205 35.679711 Converged root to diff. 0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.937430110944433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3206 % Double Excitation Contribution (+/-): 0.1437 % / 0.5356 % ||T1||/||T2|| : 12.0913 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 | 14 | | 0.986918 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017367 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.023991 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020112 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2410 % Double Excitation Contribution (+/-): 0.1961 % / 0.5629 % ||T1||/||T2|| : 11.4350 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 | 15 | | 0.924879 | | 5 2 | 1 1 | 5 | | 0.342964 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020394 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017424 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101067 29.961550 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101067 29.961546 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.147568821400398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3233 % Double Excitation Contribution (+/-): 0.1433 % / 0.5334 % ||T1||/||T2|| : 12.1151 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 | 14 | | 0.986931 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017232 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.023925 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020057 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016452 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.469339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1089594293 30.1763211033 2 1.3716830338 37.3253940462 3 1.4741727284 40.1142805055 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.139675976911377 @@ 7 2 -196.876952372415388 @@ 7 3 -196.774462677742378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3145 % Double Excitation Contribution : 2.6855 % ||T1||/||T2|| : 6.0197 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 | 15 | | 0.976734 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034325 | | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033330 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036929 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041514 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035131 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039205 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5081 % Double Excitation Contribution : 2.4919 % ||T1||/||T2|| : 6.2554 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 | 16 | | 0.957211 | | 5 3 | 1 1 | 6 | | 0.222780 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034225 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035944 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037282 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5899 % Double Excitation Contribution : 5.4101 % ||T1||/||T2|| : 4.1814 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 | 16 | | -0.201769 | | 5 3 | 1 1 | 6 | | 0.933194 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.062316 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.109134 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.069150 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.061046 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.059145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046519 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= 1.474173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108963 30.176429 2 1.371686 37.325467 3 1.474180 40.114472 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.774455648146045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3144 % Double Excitation Contribution : 2.6856 % ||T1||/||T2|| : 6.0197 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 | 15 | | 0.976734 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034325 | | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033330 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036929 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041514 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035131 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039205 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5081 % Double Excitation Contribution : 2.4919 % ||T1||/||T2|| : 6.2554 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 | 16 | | 0.957212 | | 5 3 | 1 1 | 6 | | 0.222773 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034225 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035944 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037282 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5899 % Double Excitation Contribution : 5.4101 % ||T1||/||T2|| : 4.1814 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 | 16 | | -0.201768 | | 5 3 | 1 1 | 6 | | 0.933194 | +-----------------------------------------------------------------------------+ | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.062317 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.109134 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.069150 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.061046 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.059145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046519 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= 1.371686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108892 30.174476 2 1.371646 37.324398 Converged root to diff. 0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.876988990335718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3199 % Double Excitation Contribution : 2.6801 % ||T1||/||T2|| : 6.0259 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 | 15 | | 0.976762 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034223 | | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033281 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036837 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041470 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035098 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039151 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5124 % Double Excitation Contribution : 2.4876 % ||T1||/||T2|| : 6.2610 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 | 16 | | 0.957231 | | 5 3 | 1 1 | 6 | | 0.222802 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034107 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035918 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037247 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031544 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108727 30.169998 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108727 30.169995 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.139908460361710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3335 % Double Excitation Contribution : 2.6665 % ||T1||/||T2|| : 6.0417 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 | 15 | | 0.976836 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.033944 | | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033165 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036576 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041366 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035022 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039029 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032659 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.439283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1013048762 29.9680301199 2 1.3112598065 35.6811943947 3 1.4439148141 39.2909207728 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.147330529939211 @@ 7 2 -196.937375599651688 @@ 7 3 -196.804720592089666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3192 % Double Excitation Contribution (+/-): 0.1441 % / 0.5368 % ||T1||/||T2|| : 12.0781 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 | 15 | | 0.986910 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017423 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018604 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020141 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2388 % Double Excitation Contribution (+/-): 0.1966 % / 0.5645 % ||T1||/||T2|| : 11.4181 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 | 16 | | 0.924887 | | 5 3 | 1 1 | 6 | | 0.342902 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020465 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4483 % Double Excitation Contribution (+/-): 0.3356 % / 1.2161 % ||T1||/||T2|| : 7.9652 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 | 16 | | -0.335364 | | 5 3 | 1 1 | 6 | | 0.900773 | | 5 3 | 2 1 | 7 | | -0.202429 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027584 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034036 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.047059 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034443 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.025531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024914 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= 1.443915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101310 29.968176 2 1.311264 35.681308 3 1.443925 39.291208 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.804710027756727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3192 % Double Excitation Contribution (+/-): 0.1441 % / 0.5368 % ||T1||/||T2|| : 12.0781 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 | 15 | | 0.986910 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017423 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018604 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020141 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2388 % Double Excitation Contribution (+/-): 0.1966 % / 0.5645 % ||T1||/||T2|| : 11.4181 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 | 16 | | 0.924890 | | 5 3 | 1 1 | 6 | | 0.342894 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020464 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4483 % Double Excitation Contribution (+/-): 0.3356 % / 1.2161 % ||T1||/||T2|| : 7.9652 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 | 16 | | -0.335356 | | 5 3 | 1 1 | 6 | | 0.900776 | | 5 3 | 2 1 | 7 | | -0.202429 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027584 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034036 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.047059 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034443 | | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.025531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024914 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= 1.311264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101212 29.965506 2 1.311205 35.679711 Converged root to diff. 0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.937430110944433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3206 % Double Excitation Contribution (+/-): 0.1437 % / 0.5356 % ||T1||/||T2|| : 12.0913 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 | 15 | | 0.986918 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017367 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018587 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020112 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.023991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2410 % Double Excitation Contribution (+/-): 0.1961 % / 0.5629 % ||T1||/||T2|| : 11.4350 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 | 16 | | 0.924879 | | 5 3 | 1 1 | 6 | | 0.342964 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020394 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017424 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101067 29.961550 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.101067 29.961546 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.147568821400398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3233 % Double Excitation Contribution (+/-): 0.1433 % / 0.5334 % ||T1||/||T2|| : 12.1151 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 | 15 | | 0.986931 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017232 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018556 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020057 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.023925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016452 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 2.062039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1400230875 31.0216062422 2 1.1424162289 31.0867269333 3 1.9221938167 52.3055544713 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.108612318686511 @@ 8 2 -197.106219177249443 @@ 8 3 -196.326441589519817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2186 % Double Excitation Contribution : 1.7814 % ||T1||/||T2|| : 7.4253 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 | 10 | | -0.698790 | | 3 6 | 1 1 | 8 | | 0.698790 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011652 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011652 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007311 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007311 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008076 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013073 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013073 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009249 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009249 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008076 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007938 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021574 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021574 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015385 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015385 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007938 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016950 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013063 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006374 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007830 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013063 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016950 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007830 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006374 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013777 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013777 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006712 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006712 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006927 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020678 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.018152 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010663 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006927 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018152 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020678 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007859 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007859 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011426 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011426 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014910 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011989 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014910 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011989 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010663 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008916 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008916 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005468 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011252 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009908 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006224 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009908 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011443 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011699 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011443 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007783 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009649 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006978 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007199 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006889 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007199 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006889 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007717 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007869 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008760 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007869 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008651 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007655 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006806 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007410 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007119 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008651 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005941 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006849 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005941 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006849 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005468 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011252 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006224 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009908 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009908 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011699 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011443 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011443 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007783 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007199 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006889 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009649 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006978 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007199 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006889 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007717 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008760 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007869 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007869 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005941 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007655 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007410 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005941 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006806 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007119 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006849 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008651 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008651 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006849 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025576 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015816 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018375 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006927 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018341 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009592 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007113 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006170 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013715 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007859 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006927 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007113 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006170 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013715 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007859 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018375 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018341 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015816 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025576 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.005339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1354 % Double Excitation Contribution : 1.8646 % ||T1||/||T2|| : 7.2547 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 | 10 | | 0.698910 | | 3 6 | 1 1 | 8 | | 0.698910 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011632 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011632 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007536 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007536 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008115 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012993 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012993 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009554 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009554 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008115 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007972 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021759 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021759 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015737 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015737 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007972 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017428 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013324 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006178 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007976 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013324 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017428 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007976 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006178 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014260 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014260 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006802 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006802 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025247 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019671 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011617 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019671 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025247 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014997 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011875 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014997 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011875 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011617 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009118 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009118 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005572 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005675 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011052 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009836 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005881 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009722 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008639 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011376 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011292 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007599 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.010000 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006857 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007170 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006782 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005528 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006539 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007672 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007776 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007644 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008574 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013161 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010699 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012182 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012386 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005705 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006727 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005572 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005675 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011052 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005881 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009722 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009836 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011376 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011292 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008639 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007599 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005528 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.010000 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006857 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007170 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006782 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006539 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007776 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007644 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007672 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005705 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013161 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012182 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010699 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012386 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006727 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008574 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.026081 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020915 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017290 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006873 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018323 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009331 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007321 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006181 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013873 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007773 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006873 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007321 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006181 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013873 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007773 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017290 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018323 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020915 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026081 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.005462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1666 % Double Excitation Contribution : 99.8334 % ||T1||/||T2|| : 0.0408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.023640 | | 3 6 | 1 1 | 8 | | 0.023641 | | 6 3 | 1 1 | 5 | | 0.016513 | | 7 2 | 1 1 | 3 | | -0.016509 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.696068 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.696068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.008162 Printed all double excitations greater than 0.199833 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= 1.922194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.139972 31.020217 2 1.142366 31.085365 3 1.928364 52.473447 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= 1.928364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.139975 31.020301 2 1.142369 31.085445 3 1.928102 52.466319 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= 1.928102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.139975 31.020297 2 1.142369 31.085442 3 1.928113 52.466621 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.320522496568088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2223 % Double Excitation Contribution : 1.7777 % ||T1||/||T2|| : 7.4333 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 | 10 | | -0.698807 | | 3 6 | 1 1 | 8 | | 0.698807 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011641 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011641 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007298 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007298 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008076 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013068 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013068 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009245 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009245 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008076 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007921 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021555 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021555 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015365 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015365 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007921 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016936 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013050 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006353 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007809 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013050 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016936 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007809 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006353 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013762 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013762 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006696 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006696 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006924 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020644 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.018124 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010658 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006924 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018124 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020644 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007856 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007856 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011385 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011385 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014904 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011983 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014904 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011983 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010658 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008912 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008912 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005464 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011249 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009905 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006215 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009905 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011440 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011675 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011440 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007780 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009638 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006975 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007196 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006886 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007196 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006886 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007701 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007867 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008739 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007867 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008648 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007600 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006792 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007378 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007108 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008648 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005935 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006847 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005935 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006847 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005464 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011249 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006215 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009905 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009905 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011675 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011440 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011440 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007780 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007196 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006886 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009638 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006975 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007196 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006886 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007701 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008739 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007867 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007867 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005935 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007600 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007378 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005935 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006792 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007108 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006847 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008648 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008648 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006847 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025540 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015795 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018345 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006924 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018315 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009581 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007101 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006171 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013697 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007856 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006924 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007101 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006171 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013697 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007856 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018345 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018315 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015795 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025540 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.005333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1398 % Double Excitation Contribution : 1.8602 % ||T1||/||T2|| : 7.2635 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 | 10 | | 0.698928 | | 3 6 | 1 1 | 8 | | 0.698928 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011620 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011620 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007521 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007521 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008116 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012989 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012989 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009550 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009550 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008116 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007955 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021740 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021740 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015717 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015717 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007955 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017414 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013311 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006155 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007954 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013311 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017414 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007954 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006155 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014246 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014246 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006786 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006786 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025210 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019639 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011612 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019639 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025210 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014992 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011870 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014992 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011870 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011612 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009114 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009114 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005568 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005674 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011048 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009833 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005872 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009719 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008638 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011349 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011289 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007596 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009987 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006853 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007168 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006779 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005525 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006514 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007670 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007756 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007641 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008571 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013087 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010684 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012121 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012364 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005700 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006725 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005568 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005674 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011048 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005872 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009719 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009833 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011349 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011289 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008638 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007596 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005525 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009987 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006853 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007168 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006779 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006514 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007756 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007641 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007670 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005700 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013087 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012121 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010684 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012364 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006725 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008571 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.026042 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020891 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017264 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006871 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018299 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009320 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007309 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006182 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013854 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007770 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006871 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007309 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006182 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013854 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007770 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017264 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018299 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020891 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026042 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.005456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1711 % Double Excitation Contribution : 99.8289 % ||T1||/||T2|| : 0.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.023564 | | 3 6 | 1 1 | 8 | | 0.023564 | | 6 3 | 1 1 | 5 | | 0.017291 | | 7 2 | 1 1 | 3 | | -0.017291 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.695733 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.695733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.008273 Printed all double excitations greater than 0.199829 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.142369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.139760 31.014439 2 1.142159 31.079724 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.142159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.139760 31.014437 2 1.142159 31.079722 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.106476612908551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2400 % Double Excitation Contribution : 1.7600 % ||T1||/||T2|| : 7.4711 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 | 10 | | -0.698884 | | 3 6 | 1 1 | 8 | | 0.698884 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011590 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011590 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007239 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007239 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008072 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013041 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013041 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009224 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009224 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008072 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007841 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021468 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021468 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015278 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015278 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007841 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016870 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012989 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006253 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007713 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012989 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016870 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007713 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006253 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013697 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013697 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006626 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006626 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006912 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020487 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017991 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010631 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006912 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017991 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020487 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007843 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007843 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011182 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011182 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014870 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011950 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014870 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011950 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010631 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008889 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008889 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005444 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011231 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009892 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006180 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009892 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011426 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011564 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011426 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007765 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009583 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006965 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007183 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006874 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007183 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006874 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007620 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007859 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008645 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007859 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007364 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006721 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007191 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007048 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008639 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005907 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006838 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005907 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006838 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005444 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011231 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006180 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009892 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009892 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011564 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011426 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011426 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007765 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007183 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006874 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009583 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006965 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007183 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006874 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007620 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008645 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007859 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007859 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005907 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007364 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007191 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005907 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006721 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007048 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006838 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008639 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008639 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006838 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025370 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015708 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018203 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006912 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018204 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009534 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007051 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006175 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013618 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007843 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006912 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007051 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006175 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013618 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007843 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018203 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018204 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025370 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.005307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1605 % Double Excitation Contribution : 1.8395 % ||T1||/||T2|| : 7.3051 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 | 10 | | 0.699014 | | 3 6 | 1 1 | 8 | | 0.699014 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011569 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011569 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007458 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007458 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008111 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012963 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012963 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009527 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009527 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008111 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007876 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021652 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021652 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015629 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015629 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007876 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017350 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013252 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006050 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007855 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013252 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017350 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007855 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006050 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014181 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014181 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006714 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006714 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025041 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019495 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011581 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019495 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025041 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014957 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011838 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014957 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011838 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011581 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009092 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009092 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005548 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005673 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011029 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009818 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005834 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009703 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008631 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011236 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011273 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007580 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009925 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006837 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007154 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006766 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005515 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006397 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007658 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007672 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007627 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008555 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.012695 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010596 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.011796 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012256 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005678 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006716 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005548 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005673 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011029 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005834 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009703 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009818 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011236 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011273 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008631 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007580 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005515 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009925 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006837 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007154 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006766 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006397 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007672 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007627 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007658 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005678 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.012695 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.011796 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010596 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012256 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006716 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008555 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025871 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020788 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017147 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006858 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018196 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009278 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007259 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006186 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013774 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007756 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006858 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007259 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006186 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013774 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007756 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017147 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018196 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020788 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.025871 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.005425 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.139760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.139759 31.014414 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.108876631226877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2400 % Double Excitation Contribution : 1.7600 % ||T1||/||T2|| : 7.4711 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 | 10 | | -0.698884 | | 3 6 | 1 1 | 8 | | 0.698884 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011590 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011590 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007239 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007239 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008072 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013041 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013041 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009224 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009224 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008072 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007841 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021468 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021468 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015278 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015278 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007841 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016870 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012989 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006253 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007713 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012989 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016870 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007713 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006253 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013697 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013697 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006626 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006626 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006912 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020487 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017991 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010631 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006912 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017991 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020487 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007843 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007843 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011182 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011182 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014870 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011950 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014870 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011950 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010631 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008889 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008889 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005444 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011231 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009892 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006180 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009892 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011426 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011564 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011426 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007765 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009583 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006965 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007183 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006874 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007183 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006874 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007620 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007859 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008645 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007859 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007364 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006721 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007191 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007048 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008639 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005907 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006838 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005907 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006838 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005444 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011231 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006180 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009892 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009892 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011564 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011426 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011426 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007765 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007183 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006874 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009583 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006965 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007183 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006874 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007620 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008645 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007859 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007859 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005907 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007364 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007191 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005907 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006721 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007048 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006838 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008639 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008639 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006838 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025370 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015708 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018203 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006912 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018204 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009534 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007051 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006175 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013618 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007843 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006912 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007051 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006175 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013618 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007843 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018203 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018204 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025370 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.005307 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 2.037011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1042054992 30.0469600842 2 1.1411435097 31.0520944815 3 1.9116396199 52.0183601670 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.144429907034464 @@ 8 2 -197.107491896472339 @@ 8 3 -196.336995786326156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4513 % Double Excitation Contribution (+/-): 0.1397 % / 0.4090 % ||T1||/||T2|| : 13.4634 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 | 10 | | 0.701538 | | 3 6 | 1 1 | 8 | | 0.701538 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005751 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005751 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003421 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003421 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004030 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006420 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006420 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003568 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004422 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003568 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004422 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004030 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003892 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010759 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010759 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006996 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007128 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006996 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007128 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003892 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008338 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006225 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003987 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004317 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006225 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008338 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003987 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006942 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006942 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003747 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003747 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009311 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006058 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004376 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005139 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006058 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009311 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006721 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004957 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004957 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010562 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006721 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007278 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005469 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005895 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005454 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007278 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005469 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005895 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005139 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004008 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004008 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003046 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003686 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004016 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010395 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005498 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004974 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005854 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004733 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003092 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005689 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007392 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005324 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004352 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004222 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003816 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003204 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003495 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003619 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003496 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003792 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003758 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004299 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004010 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003082 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003604 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003400 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003500 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003582 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005294 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004346 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003435 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003046 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003686 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004016 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010395 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005498 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005854 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004733 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004974 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007392 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005324 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004352 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004222 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003092 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005689 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003816 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003619 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003496 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003204 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003495 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003792 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004299 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004010 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003758 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003082 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003605 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003501 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003400 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003582 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004346 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003435 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004317 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013321 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008170 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005454 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010562 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008990 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003469 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005940 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004376 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004820 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003736 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003194 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007171 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003918 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003469 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003736 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003194 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007171 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003918 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008990 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005940 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008170 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013321 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3648 % Double Excitation Contribution (+/-): 0.1697 % / 0.4654 % ||T1||/||T2|| : 12.5075 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 | 10 | | 0.702828 | | 3 6 | 1 1 | 8 | | -0.702829 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005838 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005838 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003660 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003660 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004103 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006495 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006495 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003782 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004716 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003782 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004716 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004103 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004030 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010981 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010981 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007366 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007585 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007366 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007584 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004029 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008673 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006429 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003775 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004179 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004525 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006429 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008673 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004179 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007253 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007253 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004048 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004048 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003498 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011756 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006849 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005233 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005757 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003498 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006848 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011756 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003945 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007155 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003945 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011346 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007155 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007414 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005861 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005917 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005591 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007414 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005861 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005917 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005757 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004254 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004254 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003859 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003998 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010571 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005664 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004950 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005949 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004950 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004396 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007978 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005577 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004690 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004396 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003862 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | 0.003189 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003567 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003599 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003900 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004184 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003900 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007494 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.007001 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006632 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005369 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008137 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006644 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007535 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006515 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003859 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003998 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010571 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005664 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005949 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004950 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004950 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007977 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005577 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004690 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004396 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004396 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003861 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003189 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003567 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003598 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004184 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003900 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003900 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.007001 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006644 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005369 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006515 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004525 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003775 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013738 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010756 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005591 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011346 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008442 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003498 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005849 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005233 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004749 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003775 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003211 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007255 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003945 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003498 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003775 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003211 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007255 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003945 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008442 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005849 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010756 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013738 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1133 % Double Excitation Contribution (+/-): 0.0904 % / 99.7962 % ||T1||/||T2|| : 0.0337 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 | 10 | | 0.013420 | | 3 6 | 1 1 | 8 | | 0.013435 | | 6 3 | 1 1 | 5 | | -0.019643 | | 7 2 | 1 1 | 3 | | -0.019654 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.691241 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.691400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.006733 Printed all double excitations greater than 0.199887 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.911640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104161 30.045756 2 1.141099 31.050871 3 1.916254 52.143933 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= 1.916254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104164 30.045844 2 1.141102 31.050968 3 1.916090 52.139458 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= 1.916090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.104164 30.045841 2 1.141102 31.050965 3 1.916096 52.139618 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.332539656093928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4524 % Double Excitation Contribution (+/-): 0.1393 % / 0.4082 % ||T1||/||T2|| : 13.4769 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 | 10 | | 0.701545 | | 3 6 | 1 1 | 8 | | 0.701545 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005745 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005745 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003415 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003415 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004029 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006416 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006416 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003566 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004419 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003566 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004419 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004029 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003885 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010750 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010750 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006986 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007119 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006986 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007119 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003885 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008330 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006218 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003812 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003979 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004307 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006218 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008330 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003979 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006935 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006935 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003740 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003740 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009300 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006048 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004371 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005134 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006048 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009300 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006706 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004944 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004944 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010540 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006706 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007273 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005465 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005891 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005451 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007273 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005465 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005891 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005134 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004004 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004004 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003043 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003679 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004013 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010385 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005496 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004972 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005847 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004731 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003092 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005688 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007380 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005317 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004347 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004221 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003814 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003199 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003494 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003618 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003495 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003787 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003757 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004292 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004008 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003081 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003585 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003397 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003487 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003578 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005292 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004344 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003434 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003043 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003679 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004013 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010385 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005496 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005848 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004731 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004972 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007380 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005317 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004347 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004221 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003092 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005688 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003814 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003618 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003495 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003199 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003494 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003787 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004292 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004008 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003757 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003081 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003584 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003486 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003397 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003577 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004344 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003434 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004307 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003812 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013309 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008161 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005451 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010540 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008981 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003467 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005930 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004371 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004815 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003733 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003194 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007164 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003917 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003467 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003733 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003194 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007164 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003917 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008981 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005930 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008161 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013309 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.002960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3662 % Double Excitation Contribution (+/-): 0.1693 % / 0.4645 % ||T1||/||T2|| : 12.5216 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 | 10 | | 0.702836 | | 3 6 | 1 1 | 8 | | -0.702838 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005831 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005831 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003652 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003652 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004102 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006491 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006491 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003779 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004712 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003779 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004712 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004102 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004024 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010971 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010971 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007354 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007574 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007354 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007574 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004024 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008665 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006422 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003769 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004170 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004512 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006422 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008665 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004170 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007246 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007246 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004041 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004041 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003497 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011742 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006836 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005228 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005752 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003497 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006836 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011742 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003943 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007136 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003943 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011322 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007136 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007409 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005857 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005913 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005588 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007409 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005857 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005913 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005752 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004250 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004250 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003853 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003996 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010558 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005662 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004948 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005941 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004948 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004395 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007966 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005569 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004687 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004395 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003859 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003565 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003589 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003899 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004176 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003899 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007475 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006979 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006625 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005366 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008115 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006628 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007527 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006509 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003853 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003996 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010559 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005662 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005941 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004948 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004948 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007965 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005569 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004687 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004395 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004395 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003859 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003565 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003589 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004175 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003899 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003899 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006979 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006627 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005365 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006509 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004512 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003769 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013723 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010745 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005588 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011322 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008433 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003497 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005839 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005228 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004743 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003771 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003211 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007247 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003943 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003497 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003771 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003211 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007247 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003943 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008434 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005839 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010745 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013723 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1194 % Double Excitation Contribution (+/-): 0.0910 % / 99.7896 % ||T1||/||T2|| : 0.0346 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 | 10 | | 0.013335 | | 3 6 | 1 1 | 8 | | 0.013352 | | 6 3 | 1 1 | 5 | | -0.020454 | | 7 2 | 1 1 | 3 | | -0.020468 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.690842 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.691145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.006911 Printed all double excitations greater than 0.199881 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.141102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103941 30.039775 2 1.140881 31.044961 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.140881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103941 30.039772 2 1.140881 31.044958 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.107754160650842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.1377 % / 0.4040 % ||T1||/||T2|| : 13.5504 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 | 10 | | 0.701584 | | 3 6 | 1 1 | 8 | | 0.701584 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005722 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005722 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003386 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003386 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004028 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006406 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006406 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003563 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004411 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003563 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004411 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004028 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003846 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010708 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010708 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006941 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007078 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006941 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007078 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003846 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008295 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006187 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003785 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003935 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004260 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006187 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008295 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003935 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006904 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006904 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003708 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003708 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009229 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005987 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004359 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005123 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005987 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009229 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006604 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004862 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004862 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010394 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006604 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007261 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005454 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005879 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005445 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007261 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005454 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005879 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005123 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003998 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003998 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003027 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003636 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004009 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010333 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005488 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004966 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005815 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004724 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003091 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005682 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007297 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005272 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004320 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004216 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003807 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003159 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003485 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003611 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003489 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003750 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003750 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004247 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004000 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003077 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003509 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003367 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003419 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003550 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005284 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004336 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003428 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003027 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003636 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004009 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010333 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005488 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005815 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004724 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004966 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007297 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005272 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004320 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004216 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003091 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005682 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003807 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003611 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003489 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003159 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003485 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003749 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004247 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004000 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003750 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003077 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003509 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003418 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003367 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003550 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004336 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003428 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004260 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003785 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013218 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008109 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005445 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010394 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008917 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003461 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005876 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004359 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004790 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003196 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007123 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003910 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003461 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003196 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007123 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003910 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008917 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005876 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008109 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013218 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3749 % Double Excitation Contribution (+/-): 0.1666 % / 0.4585 % ||T1||/||T2|| : 12.6083 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 | 10 | | 0.702880 | | 3 6 | 1 1 | 8 | | -0.702880 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005808 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005808 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003622 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003622 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004100 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006479 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006479 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003775 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004702 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003775 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004702 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004100 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003982 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010928 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010928 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007309 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007534 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007309 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007534 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.003982 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008631 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006390 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003744 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004126 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004464 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006390 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008631 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004126 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007214 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007214 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004009 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004009 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003490 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011657 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006764 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005212 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005737 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003490 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006764 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011657 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003937 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007010 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003937 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011159 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007010 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007394 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005842 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005900 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005580 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007394 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005843 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005900 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005737 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004242 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004242 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003809 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003991 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010506 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005654 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004941 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005907 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004941 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004391 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007871 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005526 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004662 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004391 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003851 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003560 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003512 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003896 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004124 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003896 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007237 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006739 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006559 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005323 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.007900 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006430 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007465 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006451 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003809 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003991 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010506 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005654 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005907 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004941 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004941 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007871 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005526 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004662 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004391 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004391 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003851 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003560 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003512 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004124 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003896 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003896 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006739 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006430 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005323 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006451 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004464 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003744 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013617 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010683 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005580 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011159 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008372 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003490 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005791 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005212 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004720 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003749 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003212 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007205 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003937 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003490 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003749 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003212 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007205 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003937 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008372 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005791 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010683 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013617 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003163 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103936 30.039633 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.144699186701814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.1376 % / 0.4038 % ||T1||/||T2|| : 13.5538 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 | 10 | | 0.701586 | | 3 6 | 1 1 | 8 | | 0.701586 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005720 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005720 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003384 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003384 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004027 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006404 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006404 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003562 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004409 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003562 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004409 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004027 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003845 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010706 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010706 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006939 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007077 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006939 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007077 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003845 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008295 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006186 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003785 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003934 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004259 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006186 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008295 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003934 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006903 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006903 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003707 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003707 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009226 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005985 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004357 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005120 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005985 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009226 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006597 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004858 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004858 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010389 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006597 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007258 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005451 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005876 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005443 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007258 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005451 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005876 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005120 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003995 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003995 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003026 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003636 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004007 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010331 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005486 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004965 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005814 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004723 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003090 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005681 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007293 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005272 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004319 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004216 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003806 | | 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003158 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003484 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003611 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003489 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003748 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003750 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004246 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004000 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003077 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003497 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003363 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003411 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003548 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005284 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004336 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003428 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003026 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003636 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004007 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010331 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005486 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005814 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004723 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004965 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007293 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005272 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004319 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004216 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003090 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005681 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003806 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003611 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003489 | | 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003158 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003484 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003748 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004246 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004000 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003750 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003077 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003497 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003411 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003363 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003548 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004336 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003428 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004259 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003785 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013212 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008110 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005443 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010389 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008914 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003461 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005879 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004356 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004791 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 | | 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003196 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007124 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003910 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003461 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 | | 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003196 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007124 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003910 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008914 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005879 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008110 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013212 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.8968957986 Total MP2 energy: -198.2361596662 Total CC2 energy: -198.2370553984 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3962719 | 37.99449 | 306446.266 | 98.74 | | ^1Ag | 2 | 1.5153046 | 41.23354 | 332570.911 | 97.83 | | ^1Ag | 3 | 1.6284427 | 44.31218 | 357401.856 | 97.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2731456 | 34.64405 | 279423.156 | 99.69 | | ^3Ag | 2 | 1.3430519 | 36.54630 | 294765.810 | 99.58 | | ^3Ag | 3 | 1.5261109 | 41.52759 | 334942.624 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7947773 | 21.62699 | 174433.451 | 97.96 | | ^1B3u | 2 | 1.4208378 | 38.66296 | 311837.852 | 98.09 | | ^1B3u | 3 | 1.7249160 | 46.93735 | 378575.295 | 98.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7448506 | 20.26842 | 163475.814 | 99.34 | | ^3B3u | 2 | 1.3661079 | 37.17369 | 299826.023 | 99.36 | | ^3B3u | 3 | 1.6906743 | 46.00559 | 371060.114 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7947773 | 21.62699 | 174433.451 | 97.96 | | ^1B2u | 2 | 1.4208378 | 38.66296 | 311837.852 | 98.09 | | ^1B2u | 3 | 1.7249160 | 46.93735 | 378575.295 | 98.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7448506 | 20.26842 | 163475.814 | 99.34 | | ^3B2u | 2 | 1.3661079 | 37.17369 | 299826.023 | 99.36 | | ^3B2u | 3 | 1.6906743 | 46.00559 | 371060.114 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3842088 | 37.66624 | 303798.705 | 98.67 | | ^1B1g | 2 | 1.3962718 | 37.99449 | 306446.233 | 98.57 | | ^1B1g | 3 | 1.8178616 | 49.46653 | 398974.503 | 97.28 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3430521 | 36.54631 | 294765.862 | 99.58 | | ^3B1g | 2 | 1.3851683 | 37.69235 | 304009.296 | 99.51 | | ^3B1g | 3 | 1.7920478 | 48.76410 | 393309.031 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1431979 | 31.10800 | 250902.936 | 98.61 | | ^1B1u | 2 | 1.2406668 | 33.76026 | 272294.886 | 98.36 | | ^1B1u | 3 | 1.3552835 | 36.87914 | 297450.347 | 97.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0538325 | 28.67624 | 231289.487 | 99.61 | | ^3B1u | 2 | 1.1048811 | 30.06534 | 242493.375 | 99.54 | | ^3B1u | 3 | 1.2988050 | 35.34228 | 285054.756 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1120947 | 30.26164 | 244076.582 | 98.28 | | ^1B2g | 2 | 1.3737405 | 37.38138 | 301501.186 | 98.28 | | ^1B2g | 3 | 1.4709429 | 40.02639 | 322834.655 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1028547 | 30.01020 | 242048.627 | 99.48 | | ^3B2g | 2 | 1.3131181 | 35.73176 | 288196.106 | 99.46 | | ^3B2g | 3 | 1.4400796 | 39.18656 | 316060.942 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1120947 | 30.26164 | 244076.582 | 98.28 | | ^1B3g | 2 | 1.3737405 | 37.38138 | 301501.186 | 98.28 | | ^1B3g | 3 | 1.4709429 | 40.02639 | 322834.655 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1028547 | 30.01020 | 242048.627 | 99.48 | | ^3B3g | 2 | 1.3131181 | 35.73176 | 288196.106 | 99.46 | | ^3B3g | 3 | 1.4400796 | 39.18656 | 316060.942 | 98.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1410630 | 31.04990 | 250434.382 | 98.64 | | ^1Au | 2 | 1.1431983 | 31.10801 | 250903.028 | 98.61 | | ^1Au | 3 | 2.0691556 | 56.30459 | 454127.167 | 97.26 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1048810 | 30.06534 | 242493.356 | 99.54 | | ^3Au | 2 | 1.1426269 | 31.09246 | 250777.624 | 99.49 | | ^3Au | 3 | 2.0433767 | 55.60311 | 448469.341 | 99.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.8407834586 2 ^1Ag -196.7217508191 3 ^1Ag -196.6086127065 1 ^3Ag -196.9639098126 2 ^3Ag -196.8940035357 3 ^3Ag -196.7109444998 1 ^1B3u -197.4422781108 2 ^1B3u -196.8162175870 3 ^1B3u -196.5121394184 1 ^3B3u -197.4922047766 2 ^3B3u -196.8709475089 3 ^3B3u -196.5463811029 1 ^1B2u -197.4422781108 2 ^1B2u -196.8162175870 3 ^1B2u -196.5121394184 1 ^3B2u -197.4922047766 2 ^3B2u -196.8709475089 3 ^3B2u -196.5463811029 1 ^1B1g -196.8528466373 2 ^1B1g -196.8407836105 3 ^1B1g -196.4191937881 1 ^3B1g -196.8940032975 2 ^3B1g -196.8518871152 3 ^3B1g -196.4450075808 1 ^1B1u -197.0938574935 2 ^1B1u -196.9963886009 3 ^1B1u -196.8817718839 1 ^3B1u -197.1832229437 2 ^3B1u -197.1321742763 3 ^3B1u -196.9382503518 1 ^1B2g -197.1249606540 2 ^1B2g -196.8633149045 3 ^1B2g -196.7661124644 1 ^3B2g -197.1342006971 2 ^3B2g -196.9239373104 3 ^3B2g -196.7969757736 1 ^1B3g -197.1249606540 2 ^1B3g -196.8633149045 3 ^1B3g -196.7661124644 1 ^3B3g -197.1342006971 2 ^3B3g -196.9239373104 3 ^3B3g -196.7969757736 1 ^1Au -197.0959923852 2 ^1Au -197.0938570783 3 ^1Au -196.1678997603 1 ^3Au -197.1321743634 2 ^3Au -197.0944284579 3 ^3Au -196.1936787103 Total SCF energy: -197.8968957986 Total RSTAR energy: -198.2370553984 Total CCSD energy: -198.2451286906 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3931882 | 37.91058 | 305769.469 | 98.36 | | ^1Ag | 2 | 1.5071218 | 41.01087 | 330775.002 | 96.28 | | ^1Ag | 3 | 1.6196906 | 44.07402 | 355481.004 | 94.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2703275 | 34.56737 | 278804.664 | 99.67 | | ^3Ag | 2 | 1.3407199 | 36.48285 | 294254.010 | 99.54 | | ^3Ag | 3 | 1.5192235 | 41.34017 | 333431.019 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7961138 | 21.66336 | 174726.791 | 97.67 | | ^1B3u | 2 | 1.4169410 | 38.55693 | 310982.603 | 97.38 | | ^1B3u | 3 | 1.7191016 | 46.77913 | 377299.189 | 97.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7459195 | 20.29750 | 163710.401 | 99.32 | | ^3B3u | 2 | 1.3602008 | 37.01295 | 298529.559 | 99.18 | | ^3B3u | 3 | 1.6848929 | 45.84827 | 369791.246 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7961138 | 21.66336 | 174726.791 | 97.67 | | ^1B2u | 2 | 1.4169410 | 38.55693 | 310982.603 | 97.38 | | ^1B2u | 3 | 1.7191016 | 46.77913 | 377299.189 | 97.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7459195 | 20.29750 | 163710.401 | 99.32 | | ^3B2u | 2 | 1.3602008 | 37.01295 | 298529.559 | 99.18 | | ^3B2u | 3 | 1.6848929 | 45.84827 | 369791.246 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3819952 | 37.60600 | 303312.893 | 98.37 | | ^1B1g | 2 | 1.3931872 | 37.91055 | 305769.240 | 98.10 | | ^1B1g | 3 | 1.8099814 | 49.25210 | 397245.007 | 92.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3407181 | 36.48280 | 294253.607 | 99.54 | | ^3B1g | 2 | 1.3812623 | 37.58606 | 303152.031 | 99.41 | | ^3B1g | 3 | 1.7883022 | 48.66218 | 392486.971 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1412275 | 31.05438 | 250470.489 | 98.27 | | ^1B1u | 2 | 1.2399809 | 33.74160 | 272144.353 | 98.05 | | ^1B1u | 3 | 1.3567036 | 36.91778 | 297762.028 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0512735 | 28.60661 | 230727.871 | 99.58 | | ^3B1u | 2 | 1.1030085 | 30.01439 | 242082.375 | 99.49 | | ^3B1u | 3 | 1.2988230 | 35.34277 | 285058.707 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1061664 | 30.10032 | 242775.468 | 97.57 | | ^1B2g | 2 | 1.3699933 | 37.27941 | 300678.767 | 97.72 | | ^1B2g | 3 | 1.4693389 | 39.98275 | 322482.609 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.0981873 | 29.88320 | 241024.253 | 99.38 | | ^3B2g | 2 | 1.3092451 | 35.62637 | 287346.083 | 99.32 | | ^3B2g | 3 | 1.4392826 | 39.16487 | 315886.006 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1061664 | 30.10032 | 242775.468 | 97.57 | | ^1B3g | 2 | 1.3699933 | 37.27941 | 300678.767 | 97.72 | | ^1B3g | 3 | 1.4693389 | 39.98275 | 322482.609 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.0981873 | 29.88320 | 241024.253 | 99.38 | | ^3B3g | 2 | 1.3092451 | 35.62637 | 287346.083 | 99.32 | | ^3B3g | 3 | 1.4392826 | 39.16487 | 315886.006 | 98.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1388176 | 30.98880 | 249941.572 | 98.34 | | ^1Au | 2 | 1.1412275 | 31.05438 | 250470.489 | 98.27 | | ^1Au | 3 | 2.0620387 | 56.11093 | 452565.190 | 95.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1030098 | 30.01442 | 242082.671 | 99.49 | | ^3Au | 2 | 1.1398661 | 31.01734 | 250171.698 | 99.42 | | ^3Au | 3 | 2.0370107 | 55.42988 | 447072.159 | 98.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.8519404651 2 ^1Ag -196.7380068753 3 ^1Ag -196.6254380437 1 ^3Ag -196.9748011599 2 ^3Ag -196.9044087592 3 ^3Ag -196.7259051719 1 ^1B3u -197.4490148469 2 ^1B3u -196.8281876815 3 ^1B3u -196.5260270796 1 ^3B3u -197.4992092120 2 ^3B3u -196.8849279226 3 ^3B3u -196.5602357827 1 ^1B2u -197.4490148469 2 ^1B2u -196.8281876815 3 ^1B2u -196.5260270796 1 ^3B2u -197.4992092120 2 ^3B2u -196.8849279226 3 ^3B2u -196.5602357827 1 ^1B1g -196.8631334503 2 ^1B1g -196.8519415089 3 ^1B1g -196.4351472458 1 ^3B1g -196.9044105950 2 ^3B1g -196.8638663913 3 ^3B1g -196.4568264531 1 ^1B1u -197.1039011607 2 ^1B1u -197.0051477699 3 ^1B1u -196.8884250509 1 ^3B1u -197.1938551474 2 ^3B1u -197.1421202225 3 ^3B1u -196.9463056441 1 ^1B2g -197.1389622575 2 ^1B2g -196.8751354105 3 ^1B2g -196.7757897952 1 ^3B2g -197.1469413793 2 ^3B2g -196.9358835923 3 ^3B2g -196.8058461316 1 ^1B3g -197.1389622575 2 ^1B3g -196.8751354105 3 ^1B3g -196.7757897952 1 ^3B3g -197.1469413793 2 ^3B3g -196.9358835923 3 ^3B3g -196.8058461316 1 ^1Au -197.1063110855 2 ^1Au -197.1039011604 3 ^1Au -196.1830899437 1 ^3Au -197.1421188717 2 ^3Au -197.1052625537 3 ^3Au -196.2081180343 Total SCF energy: -197.8968957986 Total RSTAR energy: -198.2451286906 Total CC3 energy: -198.2486354062 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3939413 | 37.93107 | 305934.749 | 98.16 | | ^1Ag | 2 | 1.5048750 | 40.94973 | 330281.881 | 93.98 | | ^1Ag | 3 | 1.6125322 | 43.87923 | 353909.906 | 87.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2716914 | 34.60448 | 279103.990 | 99.65 | | ^3Ag | 2 | 1.3415865 | 36.50643 | 294444.200 | 99.51 | | ^3Ag | 3 | 1.5234818 | 41.45605 | 334365.613 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.8004007 | 21.78001 | 175667.657 | 97.44 | | ^1B3u | 2 | 1.4159579 | 38.53017 | 310766.836 | 97.04 | | ^1B3u | 3 | 1.7198093 | 46.79839 | 377454.511 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.7502952 | 20.41657 | 164670.765 | 99.25 | | ^3B3u | 2 | 1.3591737 | 36.98500 | 298304.138 | 99.08 | | ^3B3u | 3 | 1.6856430 | 45.86868 | 369955.881 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.8004007 | 21.78001 | 175667.657 | 97.44 | | ^1B2u | 2 | 1.4159579 | 38.53017 | 310766.836 | 97.04 | | ^1B2u | 3 | 1.7198093 | 46.79839 | 377454.511 | 97.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.7502952 | 20.41657 | 164670.765 | 99.25 | | ^3B2u | 2 | 1.3591737 | 36.98500 | 298304.138 | 99.08 | | ^3B2u | 3 | 1.6856430 | 45.86868 | 369955.881 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3829366 | 37.63162 | 303519.503 | 98.28 | | ^1B1g | 2 | 1.3939414 | 37.93107 | 305934.762 | 97.84 | | ^1B1g | 3 | 1.6617091 | 45.21741 | 364702.991 | 0.28 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3415805 | 36.50626 | 294442.880 | 99.51 | | ^3B1g | 2 | 1.3821707 | 37.61078 | 303351.406 | 99.32 | | ^3B1g | 3 | 1.6122795 | 43.87236 | 353854.452 | 1.43 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1421623 | 31.07982 | 250675.644 | 98.16 | | ^1B1u | 2 | 1.2402080 | 33.74778 | 272194.185 | 97.91 | | ^1B1u | 3 | 1.3619935 | 37.06173 | 298923.018 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0525029 | 28.64006 | 230997.682 | 99.55 | | ^3B1u | 2 | 1.1039357 | 30.03962 | 242285.869 | 99.46 | | ^3B1u | 3 | 1.3037767 | 35.47757 | 286145.913 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1087269 | 30.16999 | 243337.435 | 97.33 | | ^1B2g | 2 | 1.3716464 | 37.32440 | 301041.589 | 97.51 | | ^1B2g | 3 | 1.4741798 | 40.11447 | 323545.056 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1010666 | 29.96155 | 241656.181 | 99.32 | | ^3B2g | 2 | 1.3112053 | 35.67971 | 287776.296 | 99.24 | | ^3B2g | 3 | 1.4439254 | 39.29121 | 316904.987 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1087269 | 30.16999 | 243337.435 | 97.33 | | ^1B3g | 2 | 1.3716464 | 37.32440 | 301041.589 | 97.51 | | ^1B3g | 3 | 1.4741798 | 40.11447 | 323545.056 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1010666 | 29.96155 | 241656.181 | 99.32 | | ^3B3g | 2 | 1.3112053 | 35.67971 | 287776.296 | 99.24 | | ^3B3g | 3 | 1.4439254 | 39.29121 | 316904.987 | 98.45 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1397588 | 31.01441 | 250148.135 | 98.24 | | ^1Au | 2 | 1.1421588 | 31.07972 | 250674.878 | 98.16 | | ^1Au | 3 | 1.9281129 | 52.46662 | 423171.866 | 0.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1039362 | 30.03963 | 242285.993 | 99.46 | | ^3Au | 2 | 1.1408812 | 31.04496 | 250394.488 | 99.37 | | ^3Au | 3 | 1.9160958 | 52.13962 | 420534.405 | 0.12 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.8546941109 2 ^1Ag -196.7437604129 3 ^1Ag -196.6361032111 1 ^3Ag -196.9769440461 2 ^3Ag -196.9070489070 3 ^3Ag -196.7251535636 1 ^1B3u -197.4482346608 2 ^1B3u -196.8326775021 3 ^1B3u -196.5288260943 1 ^3B3u -197.4983401888 2 ^3B3u -196.8894617351 3 ^3B3u -196.5629923676 1 ^1B2u -197.4482346608 2 ^1B2u -196.8326775021 3 ^1B2u -196.5288260943 1 ^3B2u -197.4983401888 2 ^3B2u -196.8894617351 3 ^3B2u -196.5629923676 1 ^1B1g -196.8656987823 2 ^1B1g -196.8546940544 3 ^1B1g -196.5869262974 1 ^3B1g -196.9070549178 2 ^3B1g -196.8664646883 3 ^3B1g -196.6363558772 1 ^1B1u -197.1064731236 2 ^1B1u -197.0084274335 3 ^1B1u -196.8866419072 1 ^3B1u -197.1961325140 2 ^3B1u -197.1446997478 3 ^3B1u -196.9448586819 1 ^1B2g -197.1399084604 2 ^1B2g -196.8769889903 3 ^1B2g -196.7744556481 1 ^3B2g -197.1475688214 2 ^3B2g -196.9374301109 3 ^3B2g -196.8047100278 1 ^1B3g -197.1399084604 2 ^1B3g -196.8769889903 3 ^1B3g -196.7744556481 1 ^3B3g -197.1475688214 2 ^3B3g -196.9374301109 3 ^3B3g -196.8047100278 1 ^1Au -197.1088766312 2 ^1Au -197.1064766129 3 ^1Au -196.3205224966 1 ^3Au -197.1446991867 2 ^3Au -197.1077541607 3 ^3Au -196.3325396561 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1074.931 201.890 Date and time (Linux) : Wed Oct 9 10:03:18 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 55 seconds Total wall time used in DALTON: 3 minutes 22 seconds Date and time (Linux) : Wed Oct 9 10:03:18 2019 Host name : nazare070.cluster