18691 lines
835 KiB
Plaintext
18691 lines
835 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Fri Jan 24 13:55:49 2020
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Host name : nazare121
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.65000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 21.351261 0.000000 1.000000 0.000000
|
||
IC 21.351261 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 23669.75 MHz ( 0.789538 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.848484848485 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
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
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 3.42 seconds
|
||
Total CPU time used in HERMIT: 3.79 seconds
|
||
Total wall time used in HERMIT: 0.99 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.668557 -1.133329 -0.547862
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.565228
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.565228
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.669023 -0.884618 -0.374211
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.452172
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.452172
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:55:50 2020
|
||
Host name : nazare121
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -108.427252259 1.47D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009992
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.517488400 2.55D-01 -9.02D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012141
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.521181662 6.32D-02 -3.69D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011591
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.521607077 1.18D-02 -4.25D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011190
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.521625559 2.06D-03 -1.85D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011177
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.521626043 5.13D-04 -4.84D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011151
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.521626064 7.80D-05 -2.14D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011157
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.521626065 9.40D-06 -7.89D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011157
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.521626065 1.03D-06 -1.17D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011157
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -108.521626065 2.92D-07 -1.28D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -108.521626064995 2.92D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.81793965 -1.15558754 -0.53724467 0.26337110 0.42331017
|
||
0.79386370 1.14753249 1.20829907 1.49284919 2.43870835
|
||
2.48366305 2.92532282 2.98461517 3.21013537 3.83760838
|
||
6.49204359 6.90067507 7.06327025 7.10794086 8.64387470
|
||
8.67703479 8.87993866 9.15216502
|
||
|
||
2 B3u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678
|
||
2.58806660 3.10770083 3.15758851 6.77121861 7.06230283
|
||
8.58562743 8.70249432 8.77075238 9.16482513 10.80583059
|
||
25.84629854
|
||
|
||
3 B2u -0.44541482 0.38343759 0.83881699 1.35203166 2.45211678
|
||
2.58806660 3.10770083 3.15758851 6.77121861 7.06230283
|
||
8.58562743 8.70249432 8.77075238 9.16482513 10.80583059
|
||
25.84629854
|
||
|
||
4 B1g 0.79386370 2.43870835 2.92532282 6.90067507 7.10794086
|
||
8.67703479 8.87993866 10.56796583
|
||
|
||
5 B1u -15.81748187 -0.94311594 0.11513847 0.34662357 0.55351509
|
||
1.00182563 1.22507069 1.38673675 2.23047557 2.92943691
|
||
3.03887016 3.11392172 3.12694361 3.89802973 4.77421320
|
||
6.72919188 7.11720205 7.40338983 7.87342833 8.69807084
|
||
8.94624585 9.17648027
|
||
|
||
6 B2g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778
|
||
3.14266577 3.21642597 3.72794705 7.17498259 7.74321440
|
||
8.61580812 8.76654089 9.43294969 9.64780982 12.36909007
|
||
25.98059187
|
||
|
||
7 B3g -0.05663931 0.45427960 1.28689156 1.49722930 2.71250778
|
||
3.14266577 3.21642597 3.72794705 7.17498259 7.74321440
|
||
8.61580812 8.76654089 9.43294969 9.64780982 12.36909007
|
||
25.98059187
|
||
|
||
8 Au 1.00182563 2.92943691 3.11392172 7.11720205 7.40338983
|
||
8.94624585 9.17648027 10.96279890
|
||
|
||
E(LUMO) : -0.05663931 au (symmetry 7)
|
||
- E(HOMO) : -0.44541482 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.38877551 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.640 0.337
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.521626064995
|
||
@ Nuclear repulsion: 14.848484848485
|
||
@ Electronic energy: -123.370110913480
|
||
|
||
@ Final gradient norm: 0.000000291626
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:55:50 2020
|
||
Host name : nazare121
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0054 0.0036 0.0914 -0.0220 -0.0000 -0.2417
|
||
2 N :s 0.0044 0.6603 0.1760 0.0852 -0.0673 -0.0000 -1.4368
|
||
3 N :s 0.0016 0.0058 -0.0002 -0.7835 0.1655 0.0000 2.0538
|
||
4 N :s -0.0060 -0.0024 -0.0005 -0.2601 0.1109 0.0000 -1.7019
|
||
5 N :s -0.0026 -0.0459 0.0851 3.2435 -0.4066 0.0000 -3.8538
|
||
6 N :pz -0.0084 -0.0889 0.6544 -0.0866 -0.2360 -0.0000 -0.0808
|
||
7 N :pz 0.0046 0.0007 -0.0086 0.1222 0.9093 0.0000 -0.0008
|
||
8 N :pz 0.0052 -0.0024 -0.0019 -0.5549 -3.9345 -0.0000 0.0716
|
||
9 N :pz 0.0020 0.0102 -0.0097 0.2350 1.4908 -0.0000 0.1984
|
||
10 N :dxx -0.0007 0.0017 0.0007 -0.0291 0.0025 0.0818 0.0787
|
||
11 N :dyy -0.0007 0.0017 0.0007 -0.0291 0.0025 -0.0818 0.0787
|
||
12 N :dzz -0.0008 0.0026 -0.0018 -0.0333 0.0210 0.0000 0.0605
|
||
13 N :dxx 0.0020 -0.0054 0.0011 -0.0592 0.0267 -0.3682 0.1285
|
||
14 N :dyy 0.0020 -0.0054 0.0011 -0.0592 0.0267 0.3682 0.1285
|
||
15 N :dzz 0.0028 -0.0002 -0.0056 -0.0435 -0.0479 -0.0000 0.1815
|
||
16 N :dxx 0.0005 -0.0012 -0.0022 -0.5773 0.1266 0.3703 1.3518
|
||
17 N :dyy 0.0005 -0.0012 -0.0022 -0.5773 0.1266 -0.3703 1.3518
|
||
18 N :dzz 0.0004 0.0073 -0.0179 -0.5871 0.1518 0.0000 1.1261
|
||
19 N :fxxz -0.0002 -0.0000 0.0001 0.0034 0.0260 0.0001 -0.0007
|
||
20 N :fyyz -0.0002 -0.0000 0.0001 0.0034 0.0260 -0.0001 -0.0007
|
||
21 N :fzzz -0.0002 -0.0002 0.0002 0.0034 0.0241 -0.0000 0.0007
|
||
22 N :fxxz -0.0002 0.0009 -0.0012 0.0569 0.4240 -0.0053 -0.0027
|
||
23 N :fyyz -0.0002 0.0009 -0.0012 0.0569 0.4240 0.0053 -0.0027
|
||
24 N :fzzz -0.0003 -0.0011 0.0011 0.0597 0.4215 0.0000 -0.0070
|
||
25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 0.0346 0.0248
|
||
26 N :g500 -0.0004 0.0010 0.0001 -0.0169 0.0005 0.0000 0.0496
|
||
27 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 0.0344 0.0412
|
||
28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0003 -0.0346 0.0248
|
||
29 N :g500 -0.0004 0.0008 0.0001 -0.0175 0.0060 -0.0344 0.0412
|
||
30 N :g500 -0.0003 0.0006 -0.0004 -0.0103 0.0097 0.0000 0.0196
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.0286 0.0404 0.0000 0.0862 0.0000 0.4114
|
||
2 N :s 0.2937 0.2716 0.0000 0.0237 0.0000 0.9885
|
||
3 N :s -0.2685 -0.3368 0.0000 -1.2840 -0.0000 -4.9893
|
||
4 N :s 0.8680 0.6257 -0.0000 2.3202 -0.0000 7.6883
|
||
5 N :s -0.1913 0.1241 -0.0000 0.4144 -0.0000 2.9661
|
||
6 N :pz 0.0868 -0.8082 -0.0000 0.5012 0.0000 -0.2435
|
||
7 N :pz 1.0910 -2.3944 0.0000 -0.4280 -0.0000 0.3505
|
||
8 N :pz -4.7249 9.5690 -0.0000 1.5775 -0.0000 -1.6199
|
||
9 N :pz 1.0447 -0.8429 0.0000 -0.1180 0.0000 0.1388
|
||
10 N :dxx 0.0270 0.0080 -0.0093 0.0145 -0.1828 -0.1731
|
||
11 N :dyy 0.0270 0.0080 0.0093 0.0145 0.1828 -0.1731
|
||
12 N :dzz -0.0695 -0.0617 0.0000 -0.1406 -0.0000 -0.1444
|
||
13 N :dxx -0.1526 -0.1230 0.0422 -0.4700 1.2817 -0.2716
|
||
14 N :dyy -0.1526 -0.1230 -0.0422 -0.4700 -1.2817 -0.2716
|
||
15 N :dzz 0.2099 0.2369 -0.0000 0.6546 0.0000 -0.5281
|
||
16 N :dxx 0.1937 -0.0877 -0.0491 -0.1187 -0.2924 -1.4130
|
||
17 N :dyy 0.1937 -0.0877 0.0491 -0.1187 0.2924 -1.4130
|
||
18 N :dzz -0.5629 -0.2785 0.0000 -0.5659 -0.0000 -1.3300
|
||
19 N :fxxz 0.0273 -0.0619 0.0377 -0.0238 0.0005 0.0181
|
||
20 N :fyyz 0.0273 -0.0619 -0.0377 -0.0238 -0.0005 0.0181
|
||
21 N :fzzz 0.0292 -0.0571 -0.0000 -0.0141 0.0000 0.0112
|
||
22 N :fxxz 0.5138 -1.0770 -0.3473 -0.1660 -0.0099 0.1907
|
||
23 N :fyyz 0.5138 -1.0770 0.3473 -0.1660 0.0099 0.1907
|
||
24 N :fzzz 0.4894 -1.1109 0.0000 -0.3631 0.0000 0.2884
|
||
25 N :g500 0.0096 0.0047 -0.0044 0.0107 -0.0880 -0.0568
|
||
26 N :g500 0.0192 0.0093 -0.0000 0.0213 -0.0000 -0.1137
|
||
27 N :g500 -0.0155 -0.0161 0.0006 -0.0415 -0.0863 -0.0986
|
||
28 N :g500 0.0096 0.0047 0.0044 0.0107 0.0880 -0.0568
|
||
29 N :g500 -0.0155 -0.0161 -0.0006 -0.0415 0.0863 -0.0986
|
||
30 N :g500 -0.0229 -0.0290 0.0000 -0.0595 -0.0000 -0.0472
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367
|
||
2 N :px 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754
|
||
3 N :px -0.0636 3.5770 -0.1102 9.5249 1.7258 0.0000 -6.8768
|
||
4 N :px 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196
|
||
5 N :dxz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 -0.0000 -0.2287
|
||
6 N :dxz -0.0022 0.0722 0.5925 -0.0667 1.2430 0.0000 1.6745
|
||
7 N :dxz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254
|
||
8 N :fxxx 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580
|
||
9 N :fxyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580
|
||
10 N :fxzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534
|
||
11 N :fxxx 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536
|
||
12 N :fxyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536
|
||
13 N :fxzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710
|
||
14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133
|
||
15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133
|
||
16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.4819 0.2275 0.0000 -4.1960
|
||
2 N :px -1.3904 -0.2216 0.0000 0.6084
|
||
3 N :px 6.1853 0.5185 -0.0000 5.3767
|
||
4 N :px -0.5470 -0.0969 -0.0000 0.8438
|
||
5 N :dxz -0.2199 0.3109 0.0000 0.0634
|
||
6 N :dxz 1.5720 -1.1584 -0.0000 -0.2838
|
||
7 N :dxz -0.3528 0.0664 0.0000 0.0241
|
||
8 N :fxxx -0.0510 -0.0125 -0.0024 0.1358
|
||
9 N :fxyy -0.0510 -0.0125 0.0073 0.1358
|
||
10 N :fxzz -0.0675 0.0019 -0.0000 0.1294
|
||
11 N :fxxx -0.9525 -0.0714 -0.0020 -0.5263
|
||
12 N :fxyy -0.9525 -0.0714 0.0059 -0.5263
|
||
13 N :fxzz -0.7231 -0.1292 0.0000 -0.5145
|
||
14 N :g500 -0.1093 0.2811 -0.1439 0.0403
|
||
15 N :g500 -0.1093 0.2811 0.4316 0.0403
|
||
16 N :g500 -0.0968 -0.0824 0.0000 0.0168
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6217 0.3778 -0.1659 -0.7935 0.0995 -0.0000 -0.5367
|
||
2 N :py 0.0055 -0.8202 0.0238 -2.3176 -0.4072 0.0000 1.5754
|
||
3 N :py -0.0636 3.5770 -0.1102 9.5249 1.7258 -0.0000 -6.8768
|
||
4 N :py 0.0631 -1.2169 0.0294 -0.8174 -0.2201 0.0000 0.6196
|
||
5 N :dyz -0.0032 -0.0160 -0.1389 0.0155 -0.1975 0.0000 -0.2287
|
||
6 N :dyz -0.0022 0.0722 0.5925 -0.0667 1.2430 -0.0000 1.6745
|
||
7 N :dyz -0.0258 -0.0528 -0.6699 0.1170 -0.3284 -0.0000 -0.4254
|
||
8 N :fxxy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 -0.0479 0.0580
|
||
9 N :fyyy 0.0007 -0.0221 -0.0004 -0.0560 -0.0207 0.0160 0.0580
|
||
10 N :fyzz 0.0006 -0.0216 0.0043 -0.0556 0.0193 -0.0000 0.0534
|
||
11 N :fxxy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 0.4509 0.9536
|
||
12 N :fyyy 0.0064 -0.3841 0.0131 -1.0633 -0.1336 -0.1503 0.9536
|
||
13 N :fyzz 0.0103 -0.3871 -0.0053 -1.0705 -0.5936 0.0000 1.0710
|
||
14 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 -0.0037 -0.1133
|
||
15 N :g500 -0.0004 -0.0065 -0.0575 0.0064 -0.0924 0.0012 -0.1133
|
||
16 N :g500 -0.0009 -0.0070 -0.0564 0.0061 -0.0888 0.0000 -0.1079
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.4819 0.2275 -0.0000 -4.1960
|
||
2 N :py -1.3904 -0.2216 -0.0000 0.6084
|
||
3 N :py 6.1853 0.5185 0.0000 5.3767
|
||
4 N :py -0.5470 -0.0969 0.0000 0.8438
|
||
5 N :dyz -0.2199 0.3109 0.0000 0.0634
|
||
6 N :dyz 1.5720 -1.1584 -0.0000 -0.2838
|
||
7 N :dyz -0.3528 0.0664 0.0000 0.0241
|
||
8 N :fxxy -0.0510 -0.0125 0.0073 0.1358
|
||
9 N :fyyy -0.0510 -0.0125 -0.0024 0.1358
|
||
10 N :fyzz -0.0675 0.0019 -0.0000 0.1294
|
||
11 N :fxxy -0.9525 -0.0714 0.0059 -0.5263
|
||
12 N :fyyy -0.9525 -0.0714 -0.0020 -0.5263
|
||
13 N :fyzz -0.7231 -0.1292 -0.0000 -0.5145
|
||
14 N :g500 -0.1093 0.2811 0.4316 0.0403
|
||
15 N :g500 -0.1093 0.2811 -0.1439 0.0403
|
||
16 N :g500 -0.0968 -0.0824 0.0000 0.0168
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1635 0.0187 -0.3655 -0.1564 0.0000 -0.0176 2.4167
|
||
2 N :dxy -0.7365 -0.0845 2.5634 0.7041 -0.0000 0.0216 -8.7967
|
||
3 N :dxy 0.7407 0.0981 -0.5847 -0.0608 0.0000 -0.0320 0.7046
|
||
4 N :fxyz 0.0003 -0.0753 0.0010 0.0344 -0.0000 0.8210 0.0131
|
||
5 N :fxyz -0.0106 0.6947 -0.0199 0.0375 0.0000 -0.3390 0.0031
|
||
6 N :g500 0.0693 0.0089 -0.1761 -0.1501 0.2041 0.0057 0.8774
|
||
7 N :g500 0.0693 0.0089 -0.1761 -0.1501 -0.2041 0.0057 0.8774
|
||
8 N :g500 0.0689 -0.0013 -0.1725 0.3800 0.0000 -0.0332 0.9041
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3947
|
||
2 N :dxy 14.3186
|
||
3 N :dxy -0.7788
|
||
6 N :g500 -1.5804
|
||
7 N :g500 -1.5804
|
||
8 N :g500 -1.6040
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7086 -0.0027 0.0086 0.0669 0.0718 0.0000 0.1808
|
||
2 N :s 0.0039 0.7175 -0.2654 0.1706 0.0997 0.0000 1.0657
|
||
3 N :s 0.0016 0.0161 -0.0774 -0.5590 -0.8552 0.0000 -1.5941
|
||
4 N :s -0.0054 0.0049 0.0381 -0.1878 -1.5668 -0.0000 1.1830
|
||
5 N :s -0.0027 -0.0291 -0.3606 1.9960 9.4206 0.0000 2.6944
|
||
6 N :pz -0.0081 0.1519 0.6676 -0.4459 0.1961 0.0000 0.5763
|
||
7 N :pz 0.0052 -0.0034 0.1027 0.3346 -0.5285 -0.0000 0.6395
|
||
8 N :pz 0.0028 -0.0067 -0.4870 -1.5511 2.3680 0.0000 -2.7699
|
||
9 N :pz 0.0020 -0.0124 0.6967 1.1249 -3.7155 -0.0000 0.7277
|
||
10 N :dxx -0.0006 0.0023 -0.0034 -0.0175 -0.0334 0.0801 -0.0427
|
||
11 N :dyy -0.0006 0.0023 -0.0034 -0.0175 -0.0334 -0.0801 -0.0427
|
||
12 N :dzz -0.0008 0.0019 -0.0047 -0.0293 -0.0141 0.0000 -0.0741
|
||
13 N :dxx 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 -0.3554 -0.1706
|
||
14 N :dyy 0.0019 -0.0022 -0.0143 -0.0590 -0.0176 0.3554 -0.1706
|
||
15 N :dzz 0.0028 -0.0057 0.0147 0.0009 -0.1505 0.0000 -0.0138
|
||
16 N :dxx 0.0005 0.0042 -0.0350 -0.3839 -0.9428 0.4349 -0.9099
|
||
17 N :dyy 0.0005 0.0042 -0.0350 -0.3839 -0.9428 -0.4349 -0.9099
|
||
18 N :dzz 0.0008 0.0011 -0.0620 -0.5918 -0.6612 -0.0000 -1.5434
|
||
19 N :fxxz -0.0002 0.0000 0.0040 0.0126 -0.0154 -0.0011 0.0249
|
||
20 N :fyyz -0.0002 0.0000 0.0040 0.0126 -0.0154 0.0011 0.0249
|
||
21 N :fzzz -0.0002 0.0001 0.0024 0.0090 -0.0105 -0.0000 0.0158
|
||
22 N :fxxz 0.0000 0.0001 0.0524 0.1606 -0.2327 0.0086 0.3183
|
||
23 N :fyyz 0.0000 0.0001 0.0524 0.1606 -0.2327 -0.0086 0.3183
|
||
24 N :fzzz -0.0001 0.0004 0.0568 0.1871 -0.2712 -0.0000 0.3761
|
||
25 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 0.0329 -0.0130
|
||
26 N :g500 -0.0003 0.0010 -0.0011 -0.0095 -0.0227 0.0000 -0.0260
|
||
27 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 0.0329 -0.0336
|
||
28 N :g500 -0.0002 0.0005 -0.0005 -0.0047 -0.0114 -0.0329 -0.0130
|
||
29 N :g500 -0.0005 0.0011 -0.0018 -0.0125 -0.0184 -0.0329 -0.0336
|
||
30 N :g500 -0.0003 0.0005 -0.0019 -0.0098 -0.0015 0.0000 -0.0247
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1516 0.0429 0.0000 0.2835 0.0000
|
||
2 N :s 0.9108 0.2588 0.0000 0.6148 0.0000
|
||
3 N :s -1.6569 -1.1352 -0.0000 -3.6742 0.0000
|
||
4 N :s -0.1984 0.8236 0.0000 5.4959 -0.0000
|
||
5 N :s 9.8011 0.6829 -0.0000 1.9753 -0.0000
|
||
6 N :pz -0.3725 -0.2699 0.0000 -0.4099 0.0000
|
||
7 N :pz -0.6282 -4.0999 -0.0000 0.7795 0.0000
|
||
8 N :pz 2.7536 16.6953 -0.0000 -3.7743 -0.0000
|
||
9 N :pz -3.2447 -0.0636 0.0000 0.7333 0.0000
|
||
10 N :dxx -0.0721 0.0005 -0.1190 -0.0997 -0.1116
|
||
11 N :dyy -0.0721 0.0005 0.1190 -0.0997 0.1116
|
||
12 N :dzz -0.0057 -0.0514 -0.0000 -0.1393 -0.0000
|
||
13 N :dxx -0.0250 -0.1638 0.8670 -0.4188 0.8296
|
||
14 N :dyy -0.0250 -0.1638 -0.8670 -0.4188 -0.8296
|
||
15 N :dzz -0.3146 0.0135 -0.0000 0.0113 0.0000
|
||
16 N :dxx -1.6482 -0.4209 -0.2019 -0.9508 -0.3029
|
||
17 N :dyy -1.6482 -0.4209 0.2019 -0.9508 0.3029
|
||
18 N :dzz -0.4382 -2.0298 0.0000 -1.4476 0.0000
|
||
19 N :fxxz -0.0218 -0.0866 0.0237 0.0464 -0.0261
|
||
20 N :fyyz -0.0218 -0.0866 -0.0237 0.0464 0.0261
|
||
21 N :fzzz -0.0105 -0.0707 0.0000 0.0353 0.0000
|
||
22 N :fxxz -0.2906 -1.6360 -0.2697 0.5903 0.3075
|
||
23 N :fyyz -0.2906 -1.6360 0.2697 0.5903 -0.3075
|
||
24 N :fzzz -0.3645 -1.8056 0.0000 0.6831 0.0000
|
||
25 N :g500 -0.0238 -0.0031 -0.0562 -0.0302 -0.0530
|
||
26 N :g500 -0.0476 -0.0063 0.0000 -0.0605 -0.0000
|
||
27 N :g500 -0.0337 -0.0237 -0.0623 -0.0739 -0.0468
|
||
28 N :g500 -0.0238 -0.0031 0.0562 -0.0302 0.0530
|
||
29 N :g500 -0.0337 -0.0237 0.0623 -0.0739 0.0468
|
||
30 N :g500 -0.0001 -0.0117 -0.0000 -0.0504 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6785 -0.3952 -0.2929 -0.6903 0.0000 -0.0793 -0.7523
|
||
2 N :px 0.0453 0.9148 -0.8089 -2.5558 -0.0000 0.5395 2.4690
|
||
3 N :px -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240
|
||
4 N :px 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526
|
||
5 N :dxz 0.0001 -0.0053 0.1418 -0.0597 -0.0000 -0.2214 0.0400
|
||
6 N :dxz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520
|
||
7 N :dxz 0.0117 -0.0226 1.1577 -0.5296 -0.0000 -0.8574 0.2698
|
||
8 N :fxxx 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842
|
||
9 N :fxyy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842
|
||
10 N :fxzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852
|
||
11 N :fxxx 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877
|
||
12 N :fxyy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877
|
||
13 N :fxzz 0.0229 0.4213 -0.3695 -1.1619 -0.0000 0.2741 1.4495
|
||
14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156
|
||
15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156
|
||
16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.0833 0.0000 0.7354
|
||
2 N :px 0.7134 -0.0000 -0.1540
|
||
3 N :px -2.7298 -0.0000 -0.8602
|
||
4 N :px -0.1282 -0.0000 -0.2585
|
||
5 N :dxz 0.0736 0.0000 0.5100
|
||
6 N :dxz -0.5117 -0.0000 -2.1211
|
||
7 N :dxz 1.0424 0.0000 0.3842
|
||
8 N :fxxx -0.0000 0.0051 0.0267
|
||
9 N :fxyy -0.0000 -0.0152 0.0267
|
||
10 N :fxzz 0.0599 -0.0000 -0.1775
|
||
11 N :fxxx 0.4508 0.0005 0.0766
|
||
12 N :fxyy 0.4508 -0.0015 0.0766
|
||
13 N :fxzz -0.3934 0.0000 0.0171
|
||
14 N :g500 0.0348 -0.1447 0.0635
|
||
15 N :g500 0.0348 0.4341 0.0635
|
||
16 N :g500 0.0109 0.0000 0.4201
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6785 -0.3952 -0.2929 -0.6903 -0.0000 -0.0793 -0.7523
|
||
2 N :py 0.0453 0.9148 -0.8089 -2.5558 0.0000 0.5395 2.4690
|
||
3 N :py -0.2299 -3.9528 3.3907 10.3903 0.0000 -2.4047 -10.6240
|
||
4 N :py 0.2092 1.8237 -1.0017 -0.9984 -0.0000 0.5641 1.0526
|
||
5 N :dyz 0.0001 -0.0053 0.1418 -0.0597 0.0000 -0.2214 0.0400
|
||
6 N :dyz 0.0062 0.0398 -0.6141 0.2802 0.0000 1.9130 -0.3520
|
||
7 N :dyz 0.0117 -0.0226 1.1577 -0.5296 0.0000 -0.8574 0.2698
|
||
8 N :fxxy 0.0016 0.0234 -0.0201 -0.0589 -0.0458 0.0181 0.0842
|
||
9 N :fyyy 0.0016 0.0234 -0.0201 -0.0589 0.0153 0.0181 0.0842
|
||
10 N :fyzz 0.0012 0.0228 -0.0174 -0.0575 -0.0000 0.0193 0.0852
|
||
11 N :fxxy 0.0251 0.4200 -0.3715 -1.1470 0.4614 0.3344 1.4877
|
||
12 N :fyyy 0.0251 0.4200 -0.3715 -1.1470 -0.1538 0.3344 1.4877
|
||
13 N :fyzz 0.0229 0.4213 -0.3695 -1.1619 0.0000 0.2741 1.4495
|
||
14 N :g500 -0.0001 -0.0025 0.0523 -0.0235 0.0028 -0.0966 0.0156
|
||
15 N :g500 -0.0001 -0.0025 0.0523 -0.0235 -0.0009 -0.0966 0.0156
|
||
16 N :g500 -0.0001 -0.0029 0.0552 -0.0243 -0.0000 -0.1097 0.0217
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.0833 -0.0000 0.7354
|
||
2 N :py 0.7134 -0.0000 -0.1540
|
||
3 N :py -2.7298 0.0000 -0.8602
|
||
4 N :py -0.1282 -0.0000 -0.2585
|
||
5 N :dyz 0.0736 0.0000 0.5100
|
||
6 N :dyz -0.5117 -0.0000 -2.1211
|
||
7 N :dyz 1.0424 0.0000 0.3842
|
||
8 N :fxxy -0.0000 -0.0152 0.0267
|
||
9 N :fyyy -0.0000 0.0051 0.0267
|
||
10 N :fyzz 0.0599 -0.0000 -0.1775
|
||
11 N :fxxy 0.4508 -0.0015 0.0766
|
||
12 N :fyyy 0.4508 0.0005 0.0766
|
||
13 N :fyzz -0.3934 -0.0000 0.0171
|
||
14 N :g500 0.0348 0.4341 0.0635
|
||
15 N :g500 0.0348 -0.1447 0.0635
|
||
16 N :g500 0.0109 0.0000 0.4201
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1603 0.2379 -0.2232 0.0000 0.1101 0.7591 1.8681
|
||
2 N :dxy -0.7107 -1.7341 1.6592 -0.0000 -0.5299 -2.5534 -5.8917
|
||
3 N :dxy 0.8698 0.4039 -0.6058 0.0000 0.0836 0.1840 0.6616
|
||
4 N :fxyz -0.0021 -0.0475 -0.0522 -0.0000 -0.1156 -0.7870 0.3037
|
||
5 N :fxyz 0.0172 0.5394 0.6150 0.0000 -0.0269 0.4310 -0.1953
|
||
6 N :g500 0.0658 0.1124 -0.1061 0.2042 -0.0230 0.2657 0.5552
|
||
7 N :g500 0.0658 0.1124 -0.1061 -0.2042 -0.0230 0.2657 0.5552
|
||
8 N :g500 0.0659 0.1245 -0.0937 0.0000 0.5187 0.1660 0.5814
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.9559
|
||
2 N :dxy 16.4584
|
||
3 N :dxy -1.0814
|
||
4 N :fxyz -0.0334
|
||
5 N :fxyz 0.0397
|
||
6 N :g500 -1.7955
|
||
7 N :g500 -1.7955
|
||
8 N :g500 -1.7779
|
||
|
||
Total CPU time used in SIRIUS : 0.66 seconds
|
||
Total wall time used in SIRIUS : 0.35 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:55:50 2020
|
||
Host name : nazare121
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3031105417121296
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2975489127600923
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3546656897766383
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3772359116409660
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3783151925521082
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3786476513312920
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3785999470369319
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3786209648343686
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3786307640710049
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3786272063215961
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3786281621602399
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3786277051119953
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3786277362554245
|
||
Iter. 13: Coupled cluster CC2 energy : -109.3786277330499388
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.378627733050
|
||
Final 2-norm of the CC vector function: 1.66117022D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5216260650
|
||
|
||
Total MP2 energy: -109.3031105417
|
||
|
||
Total CC2 energy: -109.3786277330
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5433602410 14.7855842827
|
||
2 0.5611094533 15.2685649183
|
||
3 0.6019087368 16.3787698956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.835267492032784
|
||
@@ 1 2 -108.817518279724595
|
||
@@ 1 3 -108.776718996280024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2257 %
|
||
|
||
Double Excitation Contribution : 10.7743 %
|
||
|
||
||T1||/||T2|| : 2.8777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.899802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.073333 |
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.079099 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.073333 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.079099 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.085340 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.079531 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | -0.116444 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | -0.116444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
Printed all single excitations greater than 0.188919
|
||
|
||
Printed all double excitations greater than 0.065648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6648 %
|
||
|
||
Double Excitation Contribution : 20.3352 %
|
||
|
||
||T1||/||T2|| : 1.9793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.237895 |
|
||
| 5 5 | 1 2 | 140 | | 0.831818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | 0.107957 |
|
||
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.113298 |
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.135215 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.197442 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.135215 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.197443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.178510
|
||
|
||
Printed all double excitations greater than 0.090189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.4541 %
|
||
|
||
Double Excitation Contribution : 37.5459 %
|
||
|
||
||T1||/||T2|| : 1.2897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.194461 |
|
||
| 2 2 | 1 1 | 82 | | 0.486252 |
|
||
| 3 3 | 1 1 | 97 | | 0.486236 |
|
||
| 5 5 | 1 2 | 140 | | 0.209918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.249958 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.425680 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.249950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9278
|
||
|
||
Printed all single excitations greater than 0.158056
|
||
|
||
Printed all double excitations greater than 0.122549
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5096672210 13.8687505704
|
||
2 0.5395644953 14.6822967884
|
||
3 0.6155937006 16.7511567043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.868960512030142
|
||
@@ 1 2 -108.839063237722485
|
||
@@ 1 3 -108.763034032449468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6527 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7775 % / 3.5698 %
|
||
|
||
||T1||/||T2|| : 4.2073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.551950 |
|
||
| 5 5 | 1 2 | 140 | | 0.773707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.060075 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.064563 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.085233 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.060075 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.064563 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.085233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.194579
|
||
|
||
|
||
Printed all double excitations greater than 0.046249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9649 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5926 % / 2.4424 %
|
||
|
||
||T1||/||T2|| : 4.8768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.803549 |
|
||
| 5 5 | 1 2 | 140 | | 0.481748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | (+) 32797 | -0.044315 |
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.043835 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | (+) 34277 | -0.044315 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.043835 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.042246 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049189 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
|
||
Printed all single excitations greater than 0.195923
|
||
|
||
|
||
Printed all double excitations greater than 0.040175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4355 %
|
||
|
||
Double Excitation Contribution (+/-): 8.0331 % / 1.5314 %
|
||
|
||
||T1||/||T2|| : 3.0750
|
||
|
||
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 | 82 | | 0.637032 |
|
||
| 3 3 | 1 1 | 97 | | 0.637032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.261572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
|
||
Printed all single excitations greater than 0.190195
|
||
|
||
|
||
Printed all double excitations greater than 0.061853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4444943681 12.0953070294
|
||
2 0.5835960701 15.8804568857
|
||
3 0.6324648248 17.2102433459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.934133364953297
|
||
@@ 2 2 -108.795031662995569
|
||
@@ 2 3 -108.746162908286522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.5469 %
|
||
|
||
Double Excitation Contribution : 27.4531 %
|
||
|
||
||T1||/||T2|| : 1.6256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.203109 |
|
||
| 6 5 | 1 2 | 97 | | -0.805815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.140450 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.188882 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.287710 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.239721 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.143223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.170349
|
||
|
||
Printed all double excitations greater than 0.104791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8420 %
|
||
|
||
Double Excitation Contribution : 6.1580 %
|
||
|
||
||T1||/||T2|| : 3.9037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.963715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069702 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050795 |
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.064451 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.103329 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.096970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.193744
|
||
|
||
Printed all double excitations greater than 0.049631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4581 %
|
||
|
||
Double Excitation Contribution : 10.5419 %
|
||
|
||
||T1||/||T2|| : 2.9131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.862174 |
|
||
| 6 5 | 1 2 | 97 | | 0.343971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.094112 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.088115 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.091866 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.081275 |
|
||
| 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.065266 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.066090 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.106861 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.085217 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.081346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.189165
|
||
|
||
Printed all double excitations greater than 0.064937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4022002466 10.9444254388
|
||
2 0.5678001069 15.4506268637
|
||
3 0.6183356493 16.8257689226
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.976427486478400
|
||
@@ 2 2 -108.810827626136870
|
||
@@ 2 3 -108.760292083793942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6813 % / 4.9957 %
|
||
|
||
||T1||/||T2|| : 3.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.946033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.053400 |
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.067317 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | -0.054440 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.092868 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.089392 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.111887 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (+) 29365 | 0.052913 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.078344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.193208
|
||
|
||
|
||
Printed all double excitations greater than 0.051680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6393 % / 1.3461 %
|
||
|
||
||T1||/||T2|| : 7.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.966764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.029857 |
|
||
| 5 5 2 1 | 17 18 1 3 | 65 74 | (-) 34931 | 0.030026 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.042604 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.042529 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.045701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8554 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4298 % / 3.7149 %
|
||
|
||
||T1||/||T2|| : 4.2939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.901411 |
|
||
| 6 5 | 1 2 | 97 | | 0.249955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.045999 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.105661 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.073023 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.073182 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.053623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.194787
|
||
|
||
|
||
Printed all double excitations greater than 0.045364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4444946591 12.0953149473
|
||
2 0.5835961156 15.8804581257
|
||
3 0.6324651711 17.2102527702
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.934133073978458
|
||
@@ 3 2 -108.795031617424215
|
||
@@ 3 3 -108.746162561949006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.5471 %
|
||
|
||
Double Excitation Contribution : 27.4529 %
|
||
|
||
||T1||/||T2|| : 1.6256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.203110 |
|
||
| 7 5 | 1 2 | 97 | | -0.805815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.140463 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.239715 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.143222 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.287707 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.188879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.170349
|
||
|
||
Printed all double excitations greater than 0.104791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8421 %
|
||
|
||
Double Excitation Contribution : 6.1579 %
|
||
|
||
||T1||/||T2|| : 3.9037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.963715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050794 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069702 |
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.064450 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.096971 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.103329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.193744
|
||
|
||
Printed all double excitations greater than 0.049630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4585 %
|
||
|
||
Double Excitation Contribution : 10.5415 %
|
||
|
||
||T1||/||T2|| : 2.9131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.862179 |
|
||
| 7 5 | 1 2 | 97 | | 0.343971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.106860 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.081276 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.066087 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.091850 |
|
||
| 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.065265 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.088116 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.094111 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.081344 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.085216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.189165
|
||
|
||
Printed all double excitations greater than 0.064935
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4021983106 10.9443727594
|
||
2 0.5677999323 15.4506221129
|
||
3 0.6183365903 16.8257945293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.976429422411769
|
||
@@ 3 2 -108.810827800726145
|
||
@@ 3 3 -108.760291142766619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3231 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6811 % / 4.9957 %
|
||
|
||
||T1||/||T2|| : 3.7386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.946032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.053399 |
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.067333 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111875 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.078344 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.092865 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.054439 |
|
||
| 8 6 1 1 | 1 7 3 3 | 17 39 | (+) 48677 | -0.052912 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.089382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.193208
|
||
|
||
|
||
Printed all double excitations greater than 0.051679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6393 % / 1.3461 %
|
||
|
||
||T1||/||T2|| : 7.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.966761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.029859 |
|
||
| 5 6 3 2 | 1 2 1 1 | 57 86 | (-) 36291 | 0.030026 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.045698 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.042601 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.042527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8563 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4297 % / 3.7141 %
|
||
|
||
||T1||/||T2|| : 4.2943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.901417 |
|
||
| 7 5 | 1 2 | 97 | | 0.249947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.053626 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.073191 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.105609 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.046000 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.073016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.194788
|
||
|
||
|
||
Printed all double excitations greater than 0.045360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6163369769 16.7713822813
|
||
2 0.6248706096 17.0035942406
|
||
3 0.7768449230 21.1390256721
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.762290756147294
|
||
@@ 4 2 -108.753757123405109
|
||
@@ 4 3 -108.601782810021618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.7700 %
|
||
|
||
Double Excitation Contribution : 39.2300 %
|
||
|
||
||T1||/||T2|| : 1.2446
|
||
|
||
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 | 40 | | 0.536955 |
|
||
| 3 2 | 1 1 | 25 | | 0.536935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.308003 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.265591 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.308013 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.265600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.155910
|
||
|
||
Printed all double excitations greater than 0.125268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.0818 %
|
||
|
||
Double Excitation Contribution : 37.9182 %
|
||
|
||
||T1||/||T2|| : 1.2796
|
||
|
||
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 | 40 | | -0.543041 |
|
||
| 3 2 | 1 1 | 25 | | 0.543013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.282654 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.282655 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.282670 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.282669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.157584
|
||
|
||
Printed all double excitations greater than 0.123155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0282 %
|
||
|
||
Double Excitation Contribution : 99.9718 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011488 |
|
||
| 3 2 | 5 1 | 29 | | -0.011487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499934 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499916 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499940 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003359
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6218783191 16.9221698736
|
||
2 0.6239697471 16.9790805227
|
||
3 0.7773754623 21.1534623796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.756749413922421
|
||
@@ 4 2 -108.754657985988914
|
||
@@ 4 3 -108.601252270767731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8429 % / 11.1367 %
|
||
|
||
||T1||/||T2|| : 2.7106
|
||
|
||
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 | 40 | | -0.647031 |
|
||
| 3 2 | 1 1 | 25 | | -0.647056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.164448 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.137793 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.164440 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.137787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.187638
|
||
|
||
|
||
Printed all double excitations greater than 0.069223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8482 % / 13.2867 %
|
||
|
||
||T1||/||T2|| : 2.4647
|
||
|
||
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 | 40 | | 0.638806 |
|
||
| 3 2 | 1 1 | 25 | | -0.638475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.191805 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.138588 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.191890 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.138659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.185327
|
||
|
||
|
||
Printed all double excitations greater than 0.075193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0002 % / 99.9418 %
|
||
|
||
||T1||/||T2|| : 0.0241
|
||
|
||
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 | 40 | | -0.008629 |
|
||
| 2 3 | 2 1 | 41 | | -0.008955 |
|
||
| 2 3 | 5 1 | 44 | | 0.010405 |
|
||
| 3 2 | 1 1 | 25 | | -0.008627 |
|
||
| 3 2 | 2 1 | 26 | | -0.008953 |
|
||
| 3 2 | 5 1 | 29 | | 0.010405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.450903 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.544445 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.450876 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.544416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.004818
|
||
|
||
|
||
Printed all double excitations greater than 0.199942
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3014489741 8.2028438541
|
||
2 0.3430412279 9.3346266518
|
||
3 0.4374250748 11.9029417722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.077178758943333
|
||
@@ 5 2 -109.035586505164972
|
||
@@ 5 3 -108.941202658297783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3486 %
|
||
|
||
Double Excitation Contribution : 3.6514 %
|
||
|
||
||T1||/||T2|| : 5.1368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.689902 |
|
||
| 7 3 | 1 1 | 101 | | -0.689902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.043302 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.043302 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.050705 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.050705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196315
|
||
|
||
Printed all double excitations greater than 0.038217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0099 %
|
||
|
||
Double Excitation Contribution : 4.9901 %
|
||
|
||
||T1||/||T2|| : 4.3635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.683694 |
|
||
| 6 2 | 1 1 | 85 | | -0.473710 |
|
||
| 7 3 | 1 1 | 101 | | -0.473710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070052 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.074835 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.074835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.194946
|
||
|
||
Printed all double excitations greater than 0.044677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6413 %
|
||
|
||
Double Excitation Contribution : 7.3587 %
|
||
|
||
||T1||/||T2|| : 3.5482
|
||
|
||
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 | 29 | | 0.216409 |
|
||
| 5 1 | 1 3 | 57 | | 0.889661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.110579 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.059838 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.113764 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.113764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
Printed all single excitations greater than 0.192501
|
||
|
||
Printed all double excitations greater than 0.054254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1743110010 4.7432436198
|
||
2 0.2249861929 6.1221857371
|
||
3 0.3220849030 8.7643760430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.204316732064171
|
||
@@ 5 2 -109.153641540142928
|
||
@@ 5 3 -109.056542830077163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2915 % / 0.5347 %
|
||
|
||
||T1||/||T2|| : 10.9560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.686249 |
|
||
| 7 3 | 1 1 | 101 | | 0.686249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003825 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.010716 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006002 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004075 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004352 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.008257 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.006653 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.010716 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.008257 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006002 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004075 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004352 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006653 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003825 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007843 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009563 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.015564 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007553 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008593 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005869 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004804 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.018070 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005869 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004804 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004607 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004436 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.015634 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015564 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011158 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007553 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009435 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008593 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.018070 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007843 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009563 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008221 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005871 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003730 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003730 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009389 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005299 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006314 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009389 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006314 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004137 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006578 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007781 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006220 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004067 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.010142 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008872 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006798 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004608 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009652 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005031 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.004561 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.007072 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003903 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009652 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005031 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004561 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009389 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006314 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009389 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005299 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006314 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004137 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006578 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009652 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005031 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004561 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.010142 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008872 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006798 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006220 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004067 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004608 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.007072 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003903 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.004561 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007781 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009652 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005031 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.015634 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011158 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009435 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008221 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005871 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004607 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199172
|
||
|
||
|
||
Printed all double excitations greater than 0.003636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 0.6489 %
|
||
|
||
||T1||/||T2|| : 10.6653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.696255 |
|
||
| 7 3 | 1 1 | 101 | | 0.696255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.019026 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.019026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199127
|
||
|
||
|
||
Printed all double excitations greater than 0.018671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5132 % / 1.0560 %
|
||
|
||
||T1||/||T2|| : 7.9199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.948700 |
|
||
| 5 1 | 2 3 | 58 | | -0.214163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043415 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043415 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035835 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198425
|
||
|
||
|
||
Printed all double excitations greater than 0.025054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2572788397 7.0009133562
|
||
2 0.4052960888 11.0286675923
|
||
3 0.6223641420 16.9353897864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.121348893347317
|
||
@@ 6 2 -108.973331644206155
|
||
@@ 6 3 -108.756263591053894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0989 %
|
||
|
||
Double Excitation Contribution : 6.9011 %
|
||
|
||
||T1||/||T2|| : 3.6729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.949215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.089557 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.108526 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.192976
|
||
|
||
Printed all double excitations greater than 0.052540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7076 %
|
||
|
||
Double Excitation Contribution : 3.2924 %
|
||
|
||
||T1||/||T2|| : 5.4197
|
||
|
||
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 | 49 | | 0.961232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.036782 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.040673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.196680
|
||
|
||
Printed all double excitations greater than 0.036290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2701 %
|
||
|
||
Double Excitation Contribution : 20.7299 %
|
||
|
||
||T1||/||T2|| : 1.9555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.207676 |
|
||
| 5 2 | 2 1 | 50 | | -0.252659 |
|
||
| 6 1 | 1 2 | 17 | | -0.773750 |
|
||
| 6 1 | 1 3 | 33 | | 0.262120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.116173 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.207230 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.289500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.178068
|
||
|
||
Printed all double excitations greater than 0.091060
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2235927523 6.0842682883
|
||
2 0.3637680391 9.8986318764
|
||
3 0.6156451653 16.7525571312
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.155034980791825
|
||
@@ 6 2 -109.014859693909045
|
||
@@ 6 3 -108.762982567706842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5921 % / 1.3220 %
|
||
|
||
||T1||/||T2|| : 7.1584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.970534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.034291 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.032802 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052514 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.028546 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041045 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198077
|
||
|
||
|
||
Printed all double excitations greater than 0.027670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.7209 %
|
||
|
||
||T1||/||T2|| : 10.1964
|
||
|
||
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 | 49 | | 0.962898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004708 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017086 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004410 |
|
||
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.007631 |
|
||
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.009444 |
|
||
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.014840 |
|
||
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.008483 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.008229 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012993 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005035 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007940 |
|
||
| 1 2 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | 0.003968 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007928 |
|
||
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005447 |
|
||
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.004834 |
|
||
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004471 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007928 |
|
||
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004471 |
|
||
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.006188 |
|
||
| 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | -0.004201 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009111 |
|
||
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.005409 |
|
||
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004459 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004952 |
|
||
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004522 |
|
||
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005634 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007373 |
|
||
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004498 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.008743 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.008720 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.010305 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.012023 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.016561 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.017094 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009648 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.011804 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.012679 |
|
||
| 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.004202 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006383 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007799 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.008271 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.010945 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.016637 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.009937 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.017617 |
|
||
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004386 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004475 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004598 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004563 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005627 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.006212 |
|
||
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004235 |
|
||
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004152 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004536 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004395 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010322 |
|
||
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004399 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.004956 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007663 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006462 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004137 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005220 |
|
||
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.004903 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004427 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004232 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004159 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.014730 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004377 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.004018 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004862 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.006106 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004678 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004199 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004801 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.004269 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006165 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.007932 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004612 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007553 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005157 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.009988 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.011631 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004472 |
|
||
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.009003 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005694 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006424 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005694 |
|
||
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004877 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.006949 |
|
||
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004074 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004862 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004855 |
|
||
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.003930 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005638 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004809 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.008931 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004488 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004457 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007541 |
|
||
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004891 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.008153 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.003904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9794 % / 3.9661 %
|
||
|
||
||T1||/||T2|| : 4.3841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | -0.916841 |
|
||
| 6 1 | 1 3 | 33 | | 0.215221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072220 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.117855 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.069968 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.067638 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.045355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
|
||
Printed all double excitations greater than 0.044477
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2572788397 7.0009133562
|
||
2 0.4052960888 11.0286675923
|
||
3 0.6223641420 16.9353897864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.121348893347303
|
||
@@ 7 2 -108.973331644206155
|
||
@@ 7 3 -108.756263591053880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0989 %
|
||
|
||
Double Excitation Contribution : 6.9011 %
|
||
|
||
||T1||/||T2|| : 3.6729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.949215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.089557 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130224 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.108526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.192976
|
||
|
||
Printed all double excitations greater than 0.052540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7076 %
|
||
|
||
Double Excitation Contribution : 3.2924 %
|
||
|
||
||T1||/||T2|| : 5.4197
|
||
|
||
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 | 57 | | 0.961232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.036782 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.040673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.196680
|
||
|
||
Printed all double excitations greater than 0.036290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2701 %
|
||
|
||
Double Excitation Contribution : 20.7299 %
|
||
|
||
||T1||/||T2|| : 1.9555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.207676 |
|
||
| 5 3 | 2 1 | 58 | | -0.252659 |
|
||
| 7 1 | 1 2 | 17 | | -0.773750 |
|
||
| 7 1 | 1 3 | 33 | | 0.262120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | -0.116173 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.289500 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.207230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.178068
|
||
|
||
Printed all double excitations greater than 0.091060
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2235927523 6.0842682883
|
||
2 0.3637680391 9.8986318764
|
||
3 0.6156451653 16.7525571312
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.155034980791811
|
||
@@ 7 2 -109.014859693909045
|
||
@@ 7 3 -108.762982567706828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5921 % / 1.3220 %
|
||
|
||
||T1||/||T2|| : 7.1584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.970534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.034291 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.032802 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.028546 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041045 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041216 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198077
|
||
|
||
|
||
Printed all double excitations greater than 0.027670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.7209 %
|
||
|
||
||T1||/||T2|| : 10.1964
|
||
|
||
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 | 57 | | 0.962898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004708 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.017086 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004410 |
|
||
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.007631 |
|
||
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.009444 |
|
||
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.014840 |
|
||
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.008483 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.008229 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012993 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005035 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007940 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007928 |
|
||
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004471 |
|
||
| 1 3 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.003968 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007928 |
|
||
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005447 |
|
||
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.004834 |
|
||
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004471 |
|
||
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.006188 |
|
||
| 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | -0.004201 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009111 |
|
||
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.005409 |
|
||
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004459 |
|
||
| 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004563 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.006212 |
|
||
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004235 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006383 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.008271 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.010945 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.016637 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.009937 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.017617 |
|
||
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004386 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007799 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004475 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.008720 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.012023 |
|
||
| 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.004202 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.017094 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.011804 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.008153 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.012679 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004952 |
|
||
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004522 |
|
||
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005634 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007373 |
|
||
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004498 |
|
||
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004152 |
|
||
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004877 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004862 |
|
||
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004855 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004536 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004395 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010322 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.014730 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005694 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004377 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.004018 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004862 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.006106 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004678 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004199 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004801 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.004269 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006462 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004137 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005220 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.004903 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.006949 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.007932 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004074 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004612 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006165 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007553 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005157 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.009988 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.011631 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004472 |
|
||
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.009003 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.003930 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004427 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005694 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006424 |
|
||
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004399 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.004956 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007663 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004232 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004159 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003993 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005638 |
|
||
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004598 |
|
||
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005627 |
|
||
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004891 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004809 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.008931 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004488 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004457 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007541 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.008743 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.010305 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.016561 |
|
||
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.003904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9794 % / 3.9661 %
|
||
|
||
||T1||/||T2|| : 4.3841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | -0.916841 |
|
||
| 7 1 | 1 3 | 33 | | 0.215221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.072220 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.069968 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.067638 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.117855 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.045355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
|
||
Printed all double excitations greater than 0.044477
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2690705665 7.3217825656
|
||
2 0.3014491402 8.2028483748
|
||
3 0.7526035894 20.4793854303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.109557166513667
|
||
@@ 8 2 -109.077178592812359
|
||
@@ 8 3 -108.626024143600063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9669 %
|
||
|
||
Double Excitation Contribution : 3.0331 %
|
||
|
||
||T1||/||T2|| : 5.6542
|
||
|
||
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 | 41 | | 0.690859 |
|
||
| 7 2 | 1 1 | 25 | | -0.690858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.040144 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.035955 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.035955 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.040144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196944
|
||
|
||
Printed all double excitations greater than 0.034831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3487 %
|
||
|
||
Double Excitation Contribution : 3.6513 %
|
||
|
||
||T1||/||T2|| : 5.1369
|
||
|
||
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 | 41 | | 0.689902 |
|
||
| 7 2 | 1 1 | 25 | | 0.689902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.041969 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.041970 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.050704 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.050704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196315
|
||
|
||
Printed all double excitations greater than 0.038217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8936 %
|
||
|
||
Double Excitation Contribution : 9.1064 %
|
||
|
||
||T1||/||T2|| : 3.1593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.666429 |
|
||
| 7 2 | 2 1 | 26 | | 0.666403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.094215 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.108224 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.108225 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.094215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.190676
|
||
|
||
Printed all double excitations greater than 0.060354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2249843117 6.1221345463
|
||
2 0.2656487310 7.2286696841
|
||
3 0.7509647395 20.4347900544
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.153643421370219
|
||
@@ 8 2 -109.112979002050594
|
||
@@ 8 3 -108.627662993558275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2225 % / 0.6489 %
|
||
|
||
||T1||/||T2|| : 10.6656
|
||
|
||
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 | 41 | | 0.696266 |
|
||
| 7 2 | 1 1 | 25 | | 0.696244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.019993 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.019986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199127
|
||
|
||
|
||
Printed all double excitations greater than 0.018670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2643 % / 0.8707 %
|
||
|
||
||T1||/||T2|| : 9.3333
|
||
|
||
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 | 41 | | 0.697414 |
|
||
| 7 2 | 1 1 | 25 | | -0.697409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.023418 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023419 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.025101 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.025101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6032 % / 1.9979 %
|
||
|
||
||T1||/||T2|| : 6.1193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.686881 |
|
||
| 7 2 | 2 1 | 26 | | 0.687088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.042565 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.049537 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.049573 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.042534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197382
|
||
|
||
|
||
Printed all double excitations greater than 0.032256
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3786277330499388
|
||
Iter. 1: Coupled cluster CCSD energy : -108.8703856342350491
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1095576626688342
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1146403032819023
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1253366967202680
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1316509886841573
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1345995619192877
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1352791290331510
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1356252038782912
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1357150854838807
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1356527373372387
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1356788006195728
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1356782420071028
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1356791191464879
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1356793553212015
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1356802695437125
|
||
Iter. 16: Coupled cluster CCSD energy : -109.1356806072856642
|
||
Iter. 17: Coupled cluster CCSD energy : -109.1356806937344430
|
||
Iter. 18: Coupled cluster CCSD energy : -109.1356806260399139
|
||
Iter. 19: Coupled cluster CCSD energy : -109.1356806665188799
|
||
Iter. 20: Coupled cluster CCSD energy : -109.1356806751189907
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.135680675119
|
||
Final 2-norm of the CC vector function: 4.41817160D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5216260650
|
||
|
||
Total RSTAR energy: -109.3786277330
|
||
|
||
Total CCSD energy: -109.1356806751
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2194093818 5.9704329870
|
||
2 0.2842020895 7.7335322504
|
||
3 0.3462866252 9.4229384046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.916271293333963
|
||
@@ 1 2 -108.851478585628357
|
||
@@ 1 3 -108.789394049938394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1680 %
|
||
|
||
Double Excitation Contribution : 98.8320 %
|
||
|
||
||T1||/||T2|| : 0.1087
|
||
|
||
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 | 82 | | 0.065276 |
|
||
| 2 2 | 2 1 | 83 | | -0.026533 |
|
||
| 3 3 | 1 1 | 97 | | 0.065278 |
|
||
| 3 3 | 2 1 | 98 | | -0.026532 |
|
||
| 5 5 | 1 2 | 140 | | 0.021703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.398716 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.206339 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.398716 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.720623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.021615
|
||
|
||
Printed all double excitations greater than 0.198829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0385 %
|
||
|
||
Double Excitation Contribution : 99.9615 %
|
||
|
||
||T1||/||T2|| : 0.0196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | 0.013263 |
|
||
| 2 2 | 11 1 | 92 | | 0.004022 |
|
||
| 3 3 | 5 1 | 101 | | 0.013263 |
|
||
| 3 3 | 11 1 | 107 | | 0.004022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282684 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.565358 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282673 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282678 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.565357 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.003924
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9838 %
|
||
|
||
Double Excitation Contribution : 93.0162 %
|
||
|
||
||T1||/||T2|| : 0.2740
|
||
|
||
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 | 82 | | -0.169626 |
|
||
| 2 2 | 2 1 | 83 | | 0.060035 |
|
||
| 3 3 | 1 1 | 97 | | 0.169625 |
|
||
| 3 3 | 2 1 | 98 | | -0.060036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.213538 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.213536 |
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.600956 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.600956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.052854
|
||
|
||
Printed all double excitations greater than 0.192890
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3847997131 10.4709328383
|
||
2 0.4101818640 11.1616162977
|
||
3 0.5095203806 13.8647548389
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.750880961974360
|
||
@@ 1 2 -108.725498811102042
|
||
@@ 1 3 -108.626160294534898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3692 % / 93.4801 %
|
||
|
||
||T1||/||T2|| : 0.2560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.232503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.650246 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.650246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
|
||
Printed all single excitations greater than 0.049601
|
||
|
||
|
||
Printed all double excitations greater than 0.193752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2310 %
|
||
|
||
Double Excitation Contribution (+/-): 67.8805 % / 26.8885 %
|
||
|
||
||T1||/||T2|| : 0.2349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.063123 |
|
||
| 2 2 | 1 1 | 82 | | -0.048779 |
|
||
| 3 3 | 1 1 | 97 | | -0.048779 |
|
||
| 5 5 | 1 2 | 140 | | 0.192531 |
|
||
| 5 5 | 2 2 | 141 | | -0.047641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.267154 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.341383 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.267154 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.341383 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.718153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.045743
|
||
|
||
|
||
Printed all double excitations greater than 0.194699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7858 % / 2.8522 %
|
||
|
||
||T1||/||T2|| : 5.1466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.667644 |
|
||
| 5 5 | 1 2 | 140 | | 0.663461 |
|
||
| 5 5 | 2 2 | 141 | | -0.202076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.052232 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.056117 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.052232 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.056117 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.070464 |
|
||
| 5 6 2 1 | 1 1 1 2 | 49 17 | (-) 44897 | -0.046847 |
|
||
| 5 7 3 1 | 1 1 1 2 | 57 17 | (-) 51872 | -0.046847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.196328
|
||
|
||
|
||
Printed all double excitations greater than 0.038147
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.3290576341 8.9541137087
|
||
2 0.3659306757 9.9574802108
|
||
3 0.4181785599 11.3792174624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.806623041019876
|
||
@@ 2 2 -108.769749999415410
|
||
@@ 2 3 -108.717502115199025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.9643 %
|
||
|
||
Double Excitation Contribution : 86.0357 %
|
||
|
||
||T1||/||T2|| : 0.4029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.105566 |
|
||
| 6 5 | 1 2 | 97 | | -0.348202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.692851 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.192164 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.526596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.074738
|
||
|
||
Printed all double excitations greater than 0.185511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0392 %
|
||
|
||
Double Excitation Contribution : 99.9608 %
|
||
|
||
||T1||/||T2|| : 0.0198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 48 | | 0.007200 |
|
||
| 1 2 | 7 1 | 52 | | -0.008013 |
|
||
| 2 1 | 5 3 | 35 | | -0.011186 |
|
||
| 4 3 | 1 1 | 73 | | -0.007199 |
|
||
| 4 3 | 2 1 | 74 | | -0.008013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.468250 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.468269 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.468264 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.468266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.003960
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2418 %
|
||
|
||
Double Excitation Contribution : 93.7582 %
|
||
|
||
||T1||/||T2|| : 0.2580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.066113 |
|
||
| 2 1 | 1 3 | 31 | | -0.057606 |
|
||
| 6 5 | 1 2 | 97 | | 0.228122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.345666 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.796983 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.294515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.049967
|
||
|
||
Printed all double excitations greater than 0.193658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.2875743090 7.8252950103
|
||
2 0.3434971925 9.3470340807
|
||
3 0.3862088253 10.5092767300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.848106366150105
|
||
@@ 2 2 -108.792183482599242
|
||
@@ 2 3 -108.749471849838457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2500 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0838 % / 93.6662 %
|
||
|
||
||T1||/||T2|| : 0.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.129041 |
|
||
| 2 1 | 2 3 | 32 | | 0.046549 |
|
||
| 2 1 | 3 3 | 33 | | 0.041043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.620602 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.654187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9130
|
||
|
||
|
||
Printed all single excitations greater than 0.030000
|
||
|
||
|
||
Printed all double excitations greater than 0.197737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.1023 %
|
||
|
||
Double Excitation Contribution (+/-): 18.5603 % / 35.3375 %
|
||
|
||
||T1||/||T2|| : 0.9249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.664567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.217229 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.420560 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.445101 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.269017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.135797
|
||
|
||
|
||
Printed all double excitations greater than 0.146830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.9994 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2656 % / 34.7349 %
|
||
|
||
||T1||/||T2|| : 1.1513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.736866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | (-) 34789 | -0.250805 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.189649 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.249073 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.215400 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.349958 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | (-) 48717 | 0.212908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.150996
|
||
|
||
|
||
Printed all double excitations greater than 0.131150
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.3290578226 8.9541188382
|
||
2 0.3659306844 9.9574804475
|
||
3 0.4181785676 11.3792176704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.806622852514920
|
||
@@ 3 2 -108.769749990716221
|
||
@@ 3 3 -108.717502107552988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.9644 %
|
||
|
||
Double Excitation Contribution : 86.0356 %
|
||
|
||
||T1||/||T2|| : 0.4029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.105566 |
|
||
| 7 5 | 1 2 | 97 | | -0.348203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.192165 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.692851 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.526595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.074738
|
||
|
||
Printed all double excitations greater than 0.185511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0392 %
|
||
|
||
Double Excitation Contribution : 99.9608 %
|
||
|
||
||T1||/||T2|| : 0.0198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 56 | | -0.007200 |
|
||
| 1 3 | 7 1 | 60 | | 0.008013 |
|
||
| 3 1 | 5 3 | 35 | | -0.011186 |
|
||
| 4 2 | 1 1 | 46 | | -0.007198 |
|
||
| 4 2 | 2 1 | 47 | | -0.008013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.468266 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.468257 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.468265 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.468264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.003960
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2418 %
|
||
|
||
Double Excitation Contribution : 93.7582 %
|
||
|
||
||T1||/||T2|| : 0.2580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.066114 |
|
||
| 3 1 | 1 3 | 31 | | -0.057606 |
|
||
| 7 5 | 1 2 | 97 | | 0.228122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.345666 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.294516 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.796983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.049967
|
||
|
||
Printed all double excitations greater than 0.193658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.2875743084 7.8252949940
|
||
2 0.3434971924 9.3470340786
|
||
3 0.3862087564 10.5092748557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.848106366749491
|
||
@@ 3 2 -108.792183482676705
|
||
@@ 3 3 -108.749471918717944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2500 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0838 % / 93.6662 %
|
||
|
||
||T1||/||T2|| : 0.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.129041 |
|
||
| 3 1 | 2 3 | 32 | | 0.046549 |
|
||
| 3 1 | 3 3 | 33 | | 0.041043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.620591 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.654198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9130
|
||
|
||
|
||
Printed all single excitations greater than 0.030000
|
||
|
||
|
||
Printed all double excitations greater than 0.197737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.1023 %
|
||
|
||
Double Excitation Contribution (+/-): 18.5603 % / 35.3375 %
|
||
|
||
||T1||/||T2|| : 0.9249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.664567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.445099 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.217231 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.420560 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.269019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.135797
|
||
|
||
|
||
Printed all double excitations greater than 0.146830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.0015 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2656 % / 34.7329 %
|
||
|
||
||T1||/||T2|| : 1.1514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.736880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.215660 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.189906 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.250735 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.249076 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.212952 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.349690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.150999
|
||
|
||
|
||
Printed all double excitations greater than 0.131146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2842020020 7.7335298692
|
||
2 0.3462863231 9.4229301834
|
||
3 0.3616357102 9.8406082540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.851478673134466
|
||
@@ 4 2 -108.789394352061507
|
||
@@ 4 3 -108.774044964928564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0292 %
|
||
|
||
Double Excitation Contribution : 99.9708 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011543 |
|
||
| 2 3 | 11 1 | 50 | | 0.003501 |
|
||
| 3 2 | 5 1 | 29 | | -0.011543 |
|
||
| 3 2 | 11 1 | 35 | | -0.003501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.492092 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.492092 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.492092 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.492092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.003416
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9453 %
|
||
|
||
Double Excitation Contribution : 96.0547 %
|
||
|
||
||T1||/||T2|| : 0.2027
|
||
|
||
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 | 40 | | 0.127494 |
|
||
| 2 3 | 2 1 | 41 | | -0.045122 |
|
||
| 3 2 | 1 1 | 25 | | 0.127494 |
|
||
| 3 2 | 2 1 | 26 | | -0.045122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.204280 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.470845 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.432431 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.470845 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.432431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.039726
|
||
|
||
Printed all double excitations greater than 0.196015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0325 %
|
||
|
||
Double Excitation Contribution : 99.9675 %
|
||
|
||
||T1||/||T2|| : 0.0180
|
||
|
||
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 | 40 | | 0.010300 |
|
||
| 2 3 | 5 1 | 44 | | -0.006087 |
|
||
| 3 2 | 1 1 | 25 | | 0.010300 |
|
||
| 3 2 | 5 1 | 29 | | -0.006087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.470490 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.513917 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.470490 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.513917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.003603
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2201262793 5.9899407603
|
||
2 0.2811643890 7.6508722163
|
||
3 0.3737389757 10.1699548612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.915554395836082
|
||
@@ 4 2 -108.854516286080894
|
||
@@ 4 3 -108.761941699447632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0706 % / 99.6965 %
|
||
|
||
||T1||/||T2|| : 0.0483
|
||
|
||
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 | 40 | | -0.028969 |
|
||
| 2 3 | 5 1 | 44 | | 0.011168 |
|
||
| 3 2 | 1 1 | 25 | | -0.028969 |
|
||
| 3 2 | 5 1 | 29 | | 0.011168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.486699 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484204 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.486699 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.484204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.009652
|
||
|
||
|
||
Printed all double excitations greater than 0.199767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 98.9988 %
|
||
|
||
||T1||/||T2|| : 0.0922
|
||
|
||
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 | 40 | | 0.060244 |
|
||
| 3 2 | 1 1 | 25 | | -0.060244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.491411 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479123 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.491411 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.479123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.018364
|
||
|
||
|
||
Printed all double excitations greater than 0.199155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6624 %
|
||
|
||
Double Excitation Contribution (+/-): 10.1708 % / 81.1667 %
|
||
|
||
||T1||/||T2|| : 0.3080
|
||
|
||
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 | 40 | | -0.189317 |
|
||
| 2 3 | 2 1 | 41 | | 0.068277 |
|
||
| 3 2 | 1 1 | 25 | | 0.189317 |
|
||
| 3 2 | 2 1 | 26 | | -0.068277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.261270 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394087 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.203039 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.404880 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.203039 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394087 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.404880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
|
||
Printed all single excitations greater than 0.058864
|
||
|
||
|
||
Printed all double excitations greater than 0.191141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1725168220 4.6944215274
|
||
2 0.2512109006 6.8357963338
|
||
3 0.5265029102 14.3268729758
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.963163853070853
|
||
@@ 5 2 -108.884469774523012
|
||
@@ 5 3 -108.609177764966020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3023 %
|
||
|
||
Double Excitation Contribution : 5.6977 %
|
||
|
||
||T1||/||T2|| : 4.0683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.680670 |
|
||
| 7 3 | 1 1 | 101 | | -0.680670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.052119 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.090290 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.090290 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.052119 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.061937 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.061937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7251 %
|
||
|
||
Double Excitation Contribution : 5.2749 %
|
||
|
||
||T1||/||T2|| : 4.2376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.709269 |
|
||
| 6 2 | 1 1 | 85 | | -0.447112 |
|
||
| 7 3 | 1 1 | 101 | | -0.447112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067241 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.055461 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.055461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.194654
|
||
|
||
Printed all double excitations greater than 0.045934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7338 %
|
||
|
||
Double Excitation Contribution : 7.2662 %
|
||
|
||
||T1||/||T2|| : 3.5724
|
||
|
||
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 | 29 | | 0.250831 |
|
||
| 5 1 | 1 3 | 57 | | 0.602825 |
|
||
| 5 1 | 2 3 | 58 | | 0.446577 |
|
||
| 6 2 | 1 1 | 85 | | 0.340387 |
|
||
| 7 3 | 1 1 | 101 | | 0.340387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056173 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090907 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.072812 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.072812 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.078822 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.078822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.192597
|
||
|
||
Printed all double excitations greater than 0.053912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0032036670 0.0871762143
|
||
2 0.0863602475 2.3499818744
|
||
3 0.2280861334 6.2065394081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.132477008095620
|
||
@@ 5 2 -109.049320427648851
|
||
@@ 5 3 -108.907594541749503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.0872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1616 % / 0.4039 %
|
||
|
||
||T1||/||T2|| : 13.2603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.687725 |
|
||
| 7 3 | 1 1 | 101 | | 0.687725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4763 | -0.003160 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004071 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003143 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003291 |
|
||
| 5 1 1 1 | 18 2 1 2 | 18 29 | (-) 4778 | -0.003160 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007659 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.004847 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003366 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003557 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006585 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004514 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007659 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006585 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004847 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003366 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003557 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004514 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004071 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003143 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003291 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004423 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003129 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005330 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003706 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003408 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006051 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003387 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003129 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005330 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003408 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003387 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003994 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003715 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007333 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004423 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006485 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004717 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006051 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006451 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004503 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003706 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003216 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003216 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010377 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006039 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003452 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006654 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010377 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006654 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003255 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004698 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003747 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003178 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003385 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007614 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003424 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003255 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003188 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011159 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004270 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003135 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005957 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006412 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004340 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003396 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010566 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003140 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005115 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.004901 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006599 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003409 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010566 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005115 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004901 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003853 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010377 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006654 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010377 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006039 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003452 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006654 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004698 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003747 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003178 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003385 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007614 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003255 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003424 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003255 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003188 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010566 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005115 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004901 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005957 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006412 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004340 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004270 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003135 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003396 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006599 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003409 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.004901 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011159 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010566 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003140 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005115 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003853 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007333 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006485 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004717 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006451 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004503 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003994 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.003008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0872 % / 0.6369 %
|
||
|
||
||T1||/||T2|| : 11.7090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.696481 |
|
||
| 7 3 | 1 1 | 101 | | 0.696481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.021371 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.021371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1486 % / 0.8033 %
|
||
|
||
||T1||/||T2|| : 10.2010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.942150 |
|
||
| 5 1 | 2 3 | 58 | | -0.252565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.027060 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.027060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019512
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1702559567 4.6329002525
|
||
2 0.2821261760 7.6770437696
|
||
3 0.5384912511 14.6530923286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.965424718394544
|
||
@@ 6 2 -108.853554499162541
|
||
@@ 6 3 -108.597189423973305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6016 %
|
||
|
||
Double Excitation Contribution : 5.3984 %
|
||
|
||
||T1||/||T2|| : 4.1862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.961886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062782 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.057540 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.103421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194527
|
||
|
||
Printed all double excitations greater than 0.046469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7330 %
|
||
|
||
Double Excitation Contribution : 4.2670 %
|
||
|
||
||T1||/||T2|| : 4.7367
|
||
|
||
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 | 49 | | 0.948631 |
|
||
| 5 2 | 2 1 | 50 | | -0.209902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.043670 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.045366 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195687
|
||
|
||
Printed all double excitations greater than 0.041313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.8383 %
|
||
|
||
Double Excitation Contribution : 43.1617 %
|
||
|
||
||T1||/||T2|| : 1.1475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 50 | | -0.190088 |
|
||
| 6 1 | 1 2 | 17 | | -0.707953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.174610 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.467788 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.296277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.150782
|
||
|
||
Printed all double excitations greater than 0.131395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1243188426 3.3828877915
|
||
2 0.2350257422 6.3953757689
|
||
3 0.5515842555 15.0093711008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.011361832481569
|
||
@@ 6 2 -108.900654932967228
|
||
@@ 6 3 -108.584096419609935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1340 % / 0.9988 %
|
||
|
||
||T1||/||T2|| : 9.3422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.974413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033792 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.028291 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1133 % / 0.8548 %
|
||
|
||
||T1||/||T2|| : 10.1140
|
||
|
||
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 | 49 | | 0.952817 |
|
||
| 5 2 | 2 1 | 50 | | -0.227447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021644 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.020683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1363 % / 9.1087 %
|
||
|
||
||T1||/||T2|| : 3.1332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | -0.928843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.065547 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.129967 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.071330 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.195456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.190531
|
||
|
||
|
||
Printed all double excitations greater than 0.060811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1702559567 4.6329002525
|
||
2 0.2821261760 7.6770437696
|
||
3 0.5384912511 14.6530923286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.965424718394544
|
||
@@ 7 2 -108.853554499162541
|
||
@@ 7 3 -108.597189423973305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6016 %
|
||
|
||
Double Excitation Contribution : 5.3984 %
|
||
|
||
||T1||/||T2|| : 4.1862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.961886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062782 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.103421 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.057540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194527
|
||
|
||
Printed all double excitations greater than 0.046469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7330 %
|
||
|
||
Double Excitation Contribution : 4.2670 %
|
||
|
||
||T1||/||T2|| : 4.7367
|
||
|
||
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 | 57 | | 0.948631 |
|
||
| 5 3 | 2 1 | 58 | | -0.209902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.043670 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.045366 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195687
|
||
|
||
Printed all double excitations greater than 0.041313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.8383 %
|
||
|
||
Double Excitation Contribution : 43.1617 %
|
||
|
||
||T1||/||T2|| : 1.1475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 58 | | -0.190088 |
|
||
| 7 1 | 1 2 | 17 | | -0.707953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.467788 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.174610 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.296277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.150782
|
||
|
||
Printed all double excitations greater than 0.131395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1243188426 3.3828877915
|
||
2 0.2350257422 6.3953757689
|
||
3 0.5515842555 15.0093711008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.011361832481569
|
||
@@ 7 2 -108.900654932967228
|
||
@@ 7 3 -108.584096419609935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1340 % / 0.9988 %
|
||
|
||
||T1||/||T2|| : 9.3422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.974413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.028291 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024301 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1133 % / 0.8548 %
|
||
|
||
||T1||/||T2|| : 10.1140
|
||
|
||
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 | 57 | | 0.952817 |
|
||
| 5 3 | 2 1 | 58 | | -0.227447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021644 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.020683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1363 % / 9.1087 %
|
||
|
||
||T1||/||T2|| : 3.1332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | -0.928843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.065547 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.129967 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.071330 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.195456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.190531
|
||
|
||
|
||
Printed all double excitations greater than 0.060811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1484947122 4.0407466679
|
||
2 0.1725171839 4.6944313746
|
||
3 0.6764025860 18.4058506484
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.987185962880545
|
||
@@ 8 2 -108.963163491194010
|
||
@@ 8 3 -108.459278089115344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0894 %
|
||
|
||
Double Excitation Contribution : 3.9106 %
|
||
|
||
||T1||/||T2|| : 4.9569
|
||
|
||
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 | 41 | | 0.686627 |
|
||
| 7 2 | 1 1 | 25 | | -0.686627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.044751 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.044751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.196050
|
||
|
||
Printed all double excitations greater than 0.039551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3022 %
|
||
|
||
Double Excitation Contribution : 5.6978 %
|
||
|
||
||T1||/||T2|| : 4.0683
|
||
|
||
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 | 41 | | 0.680670 |
|
||
| 7 2 | 1 1 | 25 | | 0.680670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.049950 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.049950 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061938 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061938 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.050600 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.050600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4725 %
|
||
|
||
Double Excitation Contribution : 19.5275 %
|
||
|
||
||T1||/||T2|| : 2.0300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.624597 |
|
||
| 7 2 | 2 1 | 26 | | 0.624589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.170446 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.113734 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.113733 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.170447 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.170163 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.170164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.179413
|
||
|
||
Printed all double excitations greater than 0.088380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0863603999 2.3499860232
|
||
2 0.1281024027 3.4858436970
|
||
3 0.6800487251 18.5050671402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.049320275182893
|
||
@@ 8 2 -109.007578272457863
|
||
@@ 8 3 -108.455631950019622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0872 % / 0.6369 %
|
||
|
||
||T1||/||T2|| : 11.7091
|
||
|
||
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 | 41 | | 0.696480 |
|
||
| 7 2 | 1 1 | 25 | | 0.696480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.008989 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006752 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005222 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.008989 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006752 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005222 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004318 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005882 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004143 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003539 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004318 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003539 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005882 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004143 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005516 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003625 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009493 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006531 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005325 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.016303 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008269 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008075 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.016303 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008269 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008075 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009493 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006531 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005325 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005516 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003625 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010717 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006738 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006173 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003553 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003613 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003751 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007038 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003677 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011427 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.004187 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006218 |
|
||
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003552 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003809 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003576 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005042 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003485 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010675 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005126 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004968 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003816 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006173 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003553 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010717 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006738 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003613 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003751 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007038 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003677 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010675 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.004187 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006218 |
|
||
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003552 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003809 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003485 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003576 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005126 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004968 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011427 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005042 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003816 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005267 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005185 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003671 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013028 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006521 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005890 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005647 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004256 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006996 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004719 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.003942 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003833 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005660 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003567 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003913 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006178 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003622 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005267 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005185 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003671 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003913 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006178 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003942 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005660 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013028 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006521 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005890 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005647 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003567 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006996 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003833 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004256 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004719 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.003404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1012 % / 1.0678 %
|
||
|
||
||T1||/||T2|| : 9.1948
|
||
|
||
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 | 41 | | 0.696378 |
|
||
| 7 2 | 1 1 | 25 | | -0.696378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022723 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022723 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.030414 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.030414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6385 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3452 % / 5.0163 %
|
||
|
||
||T1||/||T2|| : 3.8366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.671499 |
|
||
| 7 2 | 2 1 | 26 | | 0.671557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.070960 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.098252 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.073321 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.098260 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.070956 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.073316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.193534
|
||
|
||
|
||
Printed all double excitations greater than 0.050444
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1356806751189907
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2394009220675883
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2006705024102189
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2038863312941288
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2068759877445814
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2087438136248636
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2101966093883192
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2110150114546059
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2111207050930801
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2111432896834771
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2111314785297651
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2111407132962171
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2111449801526817
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2111504450136010
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2111526751504869
|
||
Iter. 15: Coupled cluster CC3 energy : -109.2111531413465997
|
||
Iter. 16: Coupled cluster CC3 energy : -109.2111532880113032
|
||
Iter. 17: Coupled cluster CC3 energy : -109.2111532764760682
|
||
Iter. 18: Coupled cluster CC3 energy : -109.2111532750669056
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.211153275067
|
||
Final 2-norm of the CC vector function: 5.49027650D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5216260650
|
||
|
||
Total RSTAR energy: -109.1356806751
|
||
|
||
Total CC3 energy: -109.2111532751
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1506304783 4.0988638200
|
||
2 0.2272022172 6.1824868260
|
||
3 0.2766663112 7.5284732933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.060522796721685
|
||
@@ 1 2 -108.983951057850803
|
||
@@ 1 3 -108.934486963819964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8291 %
|
||
|
||
Double Excitation Contribution : 99.1709 %
|
||
|
||
||T1||/||T2|| : 0.0914
|
||
|
||
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 | 82 | | 0.054507 |
|
||
| 2 2 | 2 1 | 83 | | -0.022751 |
|
||
| 2 2 | 3 1 | 84 | | -0.018283 |
|
||
| 3 3 | 1 1 | 97 | | 0.054507 |
|
||
| 3 3 | 2 1 | 98 | | -0.022751 |
|
||
| 3 3 | 3 1 | 99 | | -0.018283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400135 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231613 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400135 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9279
|
||
|
||
Printed all single excitations greater than 0.018211
|
||
|
||
Printed all double excitations greater than 0.199169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0352 %
|
||
|
||
Double Excitation Contribution : 99.9648 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | 0.012630 |
|
||
| 2 2 | 11 1 | 92 | | 0.004030 |
|
||
| 3 3 | 5 1 | 101 | | 0.012630 |
|
||
| 3 3 | 11 1 | 107 | | 0.004030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282196 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564394 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282196 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282197 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564396 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.003754
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1003 %
|
||
|
||
Double Excitation Contribution : 97.8997 %
|
||
|
||
||T1||/||T2|| : 0.1465
|
||
|
||
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 | 82 | | -0.089774 |
|
||
| 2 2 | 2 1 | 83 | | 0.035922 |
|
||
| 2 2 | 3 1 | 84 | | 0.029184 |
|
||
| 3 3 | 1 1 | 97 | | 0.089774 |
|
||
| 3 3 | 2 1 | 98 | | -0.035922 |
|
||
| 3 3 | 3 1 | 99 | | -0.029184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.200430 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.200430 |
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.543140 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.543140 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.198034 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.198034 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.274099 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.274097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.028985
|
||
|
||
Printed all double excitations greater than 0.197889
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153286 4.171129
|
||
2 0.229659 6.249343
|
||
3 0.279716 7.611473
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153185 4.168366
|
||
2 0.229554 6.246488
|
||
3 0.279588 7.607975
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153189 4.168498
|
||
2 0.229559 6.246609
|
||
3 0.279593 7.608116
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.931560156295603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8504 %
|
||
|
||
Double Excitation Contribution : 99.1496 %
|
||
|
||
||T1||/||T2|| : 0.0926
|
||
|
||
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 | 82 | | 0.055367 |
|
||
| 2 2 | 2 1 | 83 | | -0.023019 |
|
||
| 3 3 | 1 1 | 97 | | 0.055367 |
|
||
| 3 3 | 2 1 | 98 | | -0.023019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400330 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231367 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400330 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
Printed all single excitations greater than 0.018443
|
||
|
||
Printed all double excitations greater than 0.199148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0353 %
|
||
|
||
Double Excitation Contribution : 99.9647 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | 0.012645 |
|
||
| 2 2 | 11 1 | 92 | | 0.004031 |
|
||
| 3 3 | 5 1 | 101 | | 0.012645 |
|
||
| 3 3 | 11 1 | 107 | | 0.004031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282188 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564378 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282188 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282189 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564379 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.003758
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2775 %
|
||
|
||
Double Excitation Contribution : 97.7225 %
|
||
|
||
||T1||/||T2|| : 0.1527
|
||
|
||
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 | 82 | | -0.093893 |
|
||
| 2 2 | 2 1 | 83 | | 0.037018 |
|
||
| 3 3 | 1 1 | 97 | | 0.093893 |
|
||
| 3 3 | 2 1 | 98 | | -0.037018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.202014 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.202014 |
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.548363 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.548363 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.262228 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.262228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9170
|
||
|
||
Printed all single excitations greater than 0.030183
|
||
|
||
Printed all double excitations greater than 0.197709
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155005 4.217894
|
||
2 0.231247 6.292539
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.231247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154944 4.216232
|
||
2 0.231191 6.291016
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.979962687439880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8658 %
|
||
|
||
Double Excitation Contribution : 99.1342 %
|
||
|
||
||T1||/||T2|| : 0.0935
|
||
|
||
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 | 82 | | 0.055966 |
|
||
| 2 2 | 2 1 | 83 | | -0.023215 |
|
||
| 3 3 | 1 1 | 97 | | 0.055966 |
|
||
| 3 3 | 2 1 | 98 | | -0.023215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400472 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.231194 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400472 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9278
|
||
|
||
Printed all single excitations greater than 0.018609
|
||
|
||
Printed all double excitations greater than 0.199132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0353 %
|
||
|
||
Double Excitation Contribution : 99.9647 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 86 | | 0.012653 |
|
||
| 2 2 | 11 1 | 92 | | 0.004032 |
|
||
| 3 3 | 5 1 | 101 | | 0.012653 |
|
||
| 3 3 | 11 1 | 107 | | 0.004032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282183 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564367 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282183 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282183 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564368 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.003760
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157600 4.288526
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157521 4.286357
|
||
|
||
Converged root to diff. 0.000080 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.053632565233244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8869 %
|
||
|
||
Double Excitation Contribution : 99.1131 %
|
||
|
||
||T1||/||T2|| : 0.0946
|
||
|
||
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 | 82 | | 0.056773 |
|
||
| 2 2 | 2 1 | 83 | | -0.023478 |
|
||
| 3 3 | 1 1 | 97 | | 0.056773 |
|
||
| 3 3 | 2 1 | 98 | | -0.023478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.400698 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.230952 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.400698 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.692235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9280
|
||
|
||
Printed all single excitations greater than 0.018835
|
||
|
||
Printed all double excitations greater than 0.199111
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2826936119 7.6924844880
|
||
2 0.3227172694 8.7815836100
|
||
3 0.4764383069 12.9645458216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.928459663133026
|
||
@@ 1 2 -108.888436005624300
|
||
@@ 1 3 -108.734714968158713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6416 % / 95.7655 %
|
||
|
||
||T1||/||T2|| : 0.1930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.175858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658343 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.037910
|
||
|
||
|
||
Printed all double excitations greater than 0.196374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8967 %
|
||
|
||
Double Excitation Contribution (+/-): 63.3377 % / 33.7656 %
|
||
|
||
||T1||/||T2|| : 0.1727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.035787 |
|
||
| 2 2 | 1 1 | 82 | | 0.045947 |
|
||
| 3 3 | 1 1 | 97 | | 0.045947 |
|
||
| 5 5 | 1 2 | 140 | | 0.139587 |
|
||
| 5 5 | 2 2 | 141 | | -0.036140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.298135 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.385897 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.298135 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.385897 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.655475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.034039
|
||
|
||
|
||
Printed all double excitations greater than 0.197082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2807 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7934 % / 4.9259 %
|
||
|
||
||T1||/||T2|| : 3.4575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.863695 |
|
||
| 5 5 | 1 2 | 140 | | 0.323304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.063020 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.110643 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.063020 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.110643 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.118935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.192126
|
||
|
||
|
||
Printed all double excitations greater than 0.055567
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149935 4.079933
|
||
2 0.284352 7.737599
|
||
3 0.324720 8.836083
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.324720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156191 4.250164
|
||
2 0.291317 7.927131
|
||
3 0.320297 8.715722
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156362 4.254825
|
||
2 0.291507 7.932299
|
||
3 0.320508 8.721457
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156354 4.254603
|
||
2 0.291498 7.932059
|
||
3 0.320498 8.721200
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.890655065996597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0635 % / 99.6846 %
|
||
|
||
||T1||/||T2|| : 0.0503
|
||
|
||
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 | 82 | | -0.030945 |
|
||
| 2 2 | 5 1 | 86 | | -0.010697 |
|
||
| 3 3 | 1 1 | 97 | | 0.030945 |
|
||
| 3 3 | 5 1 | 101 | | 0.010697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.010038
|
||
|
||
|
||
Printed all double excitations greater than 0.199748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5089 % / 95.9118 %
|
||
|
||
||T1||/||T2|| : 0.1927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.175136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658693 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.037838
|
||
|
||
|
||
Printed all double excitations greater than 0.196388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8803 %
|
||
|
||
Double Excitation Contribution (+/-): 15.8007 % / 82.3189 %
|
||
|
||
||T1||/||T2|| : 0.1384
|
||
|
||
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 | 82 | | 0.083919 |
|
||
| 2 2 | 2 1 | 83 | | -0.035466 |
|
||
| 2 2 | 3 1 | 84 | | -0.029215 |
|
||
| 3 3 | 1 1 | 97 | | -0.083918 |
|
||
| 3 3 | 2 1 | 98 | | 0.035466 |
|
||
| 3 3 | 3 1 | 99 | | 0.029215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.259637 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.212036 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.259648 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.212049 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | -0.836930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.027425
|
||
|
||
|
||
Printed all double excitations greater than 0.198111
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157455 4.284559
|
||
2 0.292717 7.965224
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157409 4.283306
|
||
2 0.292667 7.963870
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.918486443173336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0635 % / 99.6853 %
|
||
|
||
||T1||/||T2|| : 0.0502
|
||
|
||
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 | 82 | | -0.030889 |
|
||
| 2 2 | 5 1 | 86 | | -0.010705 |
|
||
| 3 3 | 1 1 | 97 | | 0.030889 |
|
||
| 3 3 | 5 1 | 101 | | 0.010705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.010025
|
||
|
||
|
||
Printed all double excitations greater than 0.199749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4921 % / 95.9337 %
|
||
|
||
||T1||/||T2|| : 0.1925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.174956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.658740 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.658740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.037811
|
||
|
||
|
||
Printed all double excitations greater than 0.196393
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162223 4.414316
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162060 4.409883
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162066 4.410034
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.049087488360769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0631 % / 99.6882 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
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 | 82 | | -0.030673 |
|
||
| 2 2 | 5 1 | 86 | | -0.010724 |
|
||
| 3 3 | 1 1 | 97 | | 0.030673 |
|
||
| 3 3 | 5 1 | 101 | | 0.010724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.966484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.009974
|
||
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2412056595 6.5635398747
|
||
2 0.2854588040 7.7677291931
|
||
3 0.3323667258 9.0441586730
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.969947615550694
|
||
@@ 2 2 -108.925694471018204
|
||
@@ 2 3 -108.878786549314739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6036 %
|
||
|
||
Double Excitation Contribution : 94.3964 %
|
||
|
||
||T1||/||T2|| : 0.2436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.076147 |
|
||
| 6 5 | 1 2 | 97 | | -0.215105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.718573 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.235685 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.559482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.047344
|
||
|
||
Printed all double excitations greater than 0.194316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0326 %
|
||
|
||
Double Excitation Contribution : 99.9674 %
|
||
|
||
||T1||/||T2|| : 0.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 48 | | 0.006400 |
|
||
| 1 2 | 7 1 | 52 | | -0.006518 |
|
||
| 2 1 | 5 3 | 35 | | -0.010975 |
|
||
| 4 3 | 1 1 | 73 | | -0.006400 |
|
||
| 4 3 | 2 1 | 74 | | -0.006518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.484304 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.484304 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.484304 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.484304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.003610
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7620 %
|
||
|
||
Double Excitation Contribution : 99.2380 %
|
||
|
||
||T1||/||T2|| : 0.0876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.023073 |
|
||
| 2 1 | 1 3 | 31 | | -0.039292 |
|
||
| 2 1 | 2 3 | 32 | | 0.018784 |
|
||
| 6 5 | 1 2 | 97 | | 0.068223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.434063 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820508 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.218790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.017459
|
||
|
||
Printed all double excitations greater than 0.199236
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245728 6.686597
|
||
2 0.289774 7.885150
|
||
3 0.336806 9.164960
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.336806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245506 6.680551
|
||
2 0.289559 7.879308
|
||
3 0.336586 9.158983
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.336586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245518 6.680875
|
||
2 0.289570 7.879598
|
||
3 0.336597 9.159279
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.874555948415050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8527 %
|
||
|
||
Double Excitation Contribution : 94.1473 %
|
||
|
||
||T1||/||T2|| : 0.2493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.078403 |
|
||
| 6 5 | 1 2 | 97 | | -0.219823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.718189 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.234260 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.558377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.048385
|
||
|
||
Printed all double excitations greater than 0.194059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0328 %
|
||
|
||
Double Excitation Contribution : 99.9672 %
|
||
|
||
||T1||/||T2|| : 0.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 48 | | 0.006437 |
|
||
| 1 2 | 7 1 | 52 | | -0.006576 |
|
||
| 2 1 | 5 3 | 35 | | -0.010983 |
|
||
| 4 3 | 1 1 | 73 | | -0.006437 |
|
||
| 4 3 | 2 1 | 74 | | -0.006576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.483778 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.483778 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483778 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.483778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.003623
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8175 %
|
||
|
||
Double Excitation Contribution : 99.1825 %
|
||
|
||
||T1||/||T2|| : 0.0908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.024281 |
|
||
| 2 1 | 1 3 | 31 | | -0.040217 |
|
||
| 2 1 | 2 3 | 32 | | 0.018954 |
|
||
| 6 5 | 1 2 | 97 | | 0.071147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.431074 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820828 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.221027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.018084
|
||
|
||
Printed all double excitations greater than 0.199181
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247837 6.743985
|
||
2 0.291793 7.940086
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247731 6.741113
|
||
2 0.291689 7.937274
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247737 6.741257
|
||
2 0.291694 7.937405
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.919458995185423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9816 %
|
||
|
||
Double Excitation Contribution : 94.0184 %
|
||
|
||
||T1||/||T2|| : 0.2522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.079522 |
|
||
| 6 5 | 1 2 | 97 | | -0.222230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.717978 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.233569 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.557787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.048915
|
||
|
||
Printed all double excitations greater than 0.193926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0330 %
|
||
|
||
Double Excitation Contribution : 99.9670 %
|
||
|
||
||T1||/||T2|| : 0.0182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 48 | | 0.006465 |
|
||
| 1 2 | 7 1 | 52 | | -0.006605 |
|
||
| 2 1 | 5 3 | 35 | | -0.010989 |
|
||
| 4 3 | 1 1 | 73 | | -0.006465 |
|
||
| 4 3 | 2 1 | 74 | | -0.006605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.483516 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.483516 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483516 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.483516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.003632
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249814 6.797789
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249719 6.795206
|
||
|
||
Converged root to diff. 0.000095 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.961434037063029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0984 %
|
||
|
||
Double Excitation Contribution : 93.9016 %
|
||
|
||
||T1||/||T2|| : 0.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.080522 |
|
||
| 6 5 | 1 2 | 97 | | -0.224387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.717803 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.232950 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.557211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.049390
|
||
|
||
Printed all double excitations greater than 0.193806
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1955975947 5.3224813012
|
||
2 0.2550118943 6.9392266340
|
||
3 0.2740794868 7.4580822207
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.015555680321739
|
||
@@ 2 2 -108.956141380763867
|
||
@@ 2 3 -108.937073788217987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0524 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7327 % / 95.2149 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.101946 |
|
||
| 2 1 | 2 3 | 32 | | 0.043344 |
|
||
| 2 1 | 3 3 | 33 | | 0.037314 |
|
||
| 6 5 | 1 2 | 97 | | -0.076059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207251 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639530 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.656274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.028652
|
||
|
||
|
||
Printed all double excitations greater than 0.197937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.6537 %
|
||
|
||
Double Excitation Contribution (+/-): 34.4210 % / 54.9253 %
|
||
|
||
||T1||/||T2|| : 0.3453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.317171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.222484 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.573414 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.589678 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.346687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.065280
|
||
|
||
|
||
Printed all double excitations greater than 0.189046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 99.6670 %
|
||
|
||
||T1||/||T2|| : 0.0438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 48 | | 0.021837 |
|
||
| 1 2 | 7 1 | 52 | | -0.010479 |
|
||
| 1 2 | 9 1 | 54 | | 0.010099 |
|
||
| 2 1 | 5 3 | 35 | | 0.021606 |
|
||
| 4 3 | 1 1 | 73 | | -0.021836 |
|
||
| 4 3 | 2 1 | 74 | | -0.010479 |
|
||
| 4 3 | 3 1 | 75 | | -0.010098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.487976 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.487979 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.487975 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.487977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.008759
|
||
|
||
|
||
Printed all double excitations greater than 0.199808
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.274079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201327 5.478384
|
||
2 0.261657 7.120054
|
||
3 0.279832 7.614618
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201048 5.470806
|
||
2 0.261343 7.111501
|
||
3 0.279552 7.607008
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201062 5.471181
|
||
2 0.261355 7.111826
|
||
3 0.279566 7.607378
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.931587251954639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0147 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7729 % / 95.2124 %
|
||
|
||
||T1||/||T2|| : 0.1434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.105090 |
|
||
| 2 1 | 2 3 | 32 | | 0.043672 |
|
||
| 2 1 | 3 3 | 33 | | 0.037711 |
|
||
| 6 5 | 1 2 | 97 | | -0.068306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207053 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639520 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.655373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.028388
|
||
|
||
|
||
Printed all double excitations greater than 0.197975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3726 %
|
||
|
||
Double Excitation Contribution (+/-): 34.0652 % / 54.5622 %
|
||
|
||
||T1||/||T2|| : 0.3582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.327567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.223468 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.570460 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.587210 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.345013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.067446
|
||
|
||
|
||
Printed all double excitations greater than 0.188284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1407 % / 99.6639 %
|
||
|
||
||T1||/||T2|| : 0.0442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 48 | | 0.022176 |
|
||
| 1 2 | 7 1 | 52 | | -0.010521 |
|
||
| 1 2 | 9 1 | 54 | | 0.010146 |
|
||
| 2 1 | 5 3 | 35 | | 0.021644 |
|
||
| 4 3 | 1 1 | 73 | | -0.022176 |
|
||
| 4 3 | 2 1 | 74 | | -0.010521 |
|
||
| 4 3 | 3 1 | 75 | | -0.010146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.487745 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.487745 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.487745 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.487745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.008840
|
||
|
||
|
||
Printed all double excitations greater than 0.199805
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.261355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201937 5.494994
|
||
2 0.262361 7.139199
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201889 5.493690
|
||
2 0.262312 7.137867
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.948841498215941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0124 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7788 % / 95.2089 %
|
||
|
||
||T1||/||T2|| : 0.1433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.105602 |
|
||
| 2 1 | 2 3 | 32 | | 0.043727 |
|
||
| 2 1 | 3 3 | 33 | | 0.037777 |
|
||
| 6 5 | 1 2 | 97 | | -0.067225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207050 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639505 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.655252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.028372
|
||
|
||
|
||
Printed all double excitations greater than 0.197977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4786 %
|
||
|
||
Double Excitation Contribution (+/-): 34.0129 % / 54.5086 %
|
||
|
||
||T1||/||T2|| : 0.3601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.329066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.223561 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.570021 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.586866 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.344781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.067760
|
||
|
||
|
||
Printed all double excitations greater than 0.188172
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.201889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204693 5.569972
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204566 5.566528
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204572 5.566683
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.006581443151447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7948 % / 95.2057 %
|
||
|
||
||T1||/||T2|| : 0.1428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.107032 |
|
||
| 2 1 | 2 3 | 32 | | 0.043884 |
|
||
| 2 1 | 3 3 | 33 | | 0.037963 |
|
||
| 6 5 | 1 2 | 97 | | -0.063568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.206939 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.639516 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.654777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.028280
|
||
|
||
|
||
Printed all double excitations greater than 0.197990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2412056590 6.5635398608
|
||
2 0.2854588037 7.7677291844
|
||
3 0.3323667253 9.0441586619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.969947616061319
|
||
@@ 3 2 -108.925694471337707
|
||
@@ 3 3 -108.878786549725746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6036 %
|
||
|
||
Double Excitation Contribution : 94.3964 %
|
||
|
||
||T1||/||T2|| : 0.2436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.076147 |
|
||
| 7 5 | 1 2 | 97 | | -0.215105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.235685 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.718573 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.559482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.047344
|
||
|
||
Printed all double excitations greater than 0.194316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0326 %
|
||
|
||
Double Excitation Contribution : 99.9674 %
|
||
|
||
||T1||/||T2|| : 0.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 56 | | -0.006400 |
|
||
| 1 3 | 7 1 | 60 | | 0.006518 |
|
||
| 3 1 | 5 3 | 35 | | -0.010975 |
|
||
| 4 2 | 1 1 | 46 | | -0.006400 |
|
||
| 4 2 | 2 1 | 47 | | -0.006518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.484304 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.484304 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.484304 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.484304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.003610
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7620 %
|
||
|
||
Double Excitation Contribution : 99.2380 %
|
||
|
||
||T1||/||T2|| : 0.0876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.023073 |
|
||
| 3 1 | 1 3 | 31 | | -0.039292 |
|
||
| 3 1 | 2 3 | 32 | | 0.018784 |
|
||
| 7 5 | 1 2 | 97 | | 0.068223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.434063 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.218790 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.017459
|
||
|
||
Printed all double excitations greater than 0.199236
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245728 6.686597
|
||
2 0.289774 7.885150
|
||
3 0.336806 9.164960
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.336806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245506 6.680551
|
||
2 0.289559 7.879308
|
||
3 0.336586 9.158983
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.336586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245518 6.680875
|
||
2 0.289570 7.879598
|
||
3 0.336597 9.159279
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.874555948414965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8527 %
|
||
|
||
Double Excitation Contribution : 94.1473 %
|
||
|
||
||T1||/||T2|| : 0.2493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.078403 |
|
||
| 7 5 | 1 2 | 97 | | -0.219823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.234260 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.718189 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.558377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.048385
|
||
|
||
Printed all double excitations greater than 0.194059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0328 %
|
||
|
||
Double Excitation Contribution : 99.9672 %
|
||
|
||
||T1||/||T2|| : 0.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 56 | | -0.006437 |
|
||
| 1 3 | 7 1 | 60 | | 0.006576 |
|
||
| 3 1 | 5 3 | 35 | | -0.010983 |
|
||
| 4 2 | 1 1 | 46 | | -0.006437 |
|
||
| 4 2 | 2 1 | 47 | | -0.006576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.483778 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.483778 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483778 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.483778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.003623
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8175 %
|
||
|
||
Double Excitation Contribution : 99.1825 %
|
||
|
||
||T1||/||T2|| : 0.0908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.024281 |
|
||
| 3 1 | 1 3 | 31 | | -0.040217 |
|
||
| 3 1 | 2 3 | 32 | | 0.018954 |
|
||
| 7 5 | 1 2 | 97 | | 0.071147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.431074 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.221027 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.018084
|
||
|
||
Printed all double excitations greater than 0.199181
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247837 6.743985
|
||
2 0.291793 7.940086
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247731 6.741113
|
||
2 0.291689 7.937274
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247737 6.741257
|
||
2 0.291694 7.937405
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.919458995185323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9816 %
|
||
|
||
Double Excitation Contribution : 94.0184 %
|
||
|
||
||T1||/||T2|| : 0.2522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.079522 |
|
||
| 7 5 | 1 2 | 97 | | -0.222230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.233569 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.717978 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.557787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.048915
|
||
|
||
Printed all double excitations greater than 0.193926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0330 %
|
||
|
||
Double Excitation Contribution : 99.9670 %
|
||
|
||
||T1||/||T2|| : 0.0182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 56 | | -0.006465 |
|
||
| 1 3 | 7 1 | 60 | | 0.006605 |
|
||
| 3 1 | 5 3 | 35 | | -0.010989 |
|
||
| 4 2 | 1 1 | 46 | | -0.006465 |
|
||
| 4 2 | 2 1 | 47 | | -0.006605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.483516 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.483516 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.483516 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.483516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.003632
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249814 6.797789
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249719 6.795206
|
||
|
||
Converged root to diff. 0.000095 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.961434037063029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0984 %
|
||
|
||
Double Excitation Contribution : 93.9016 %
|
||
|
||
||T1||/||T2|| : 0.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.080522 |
|
||
| 7 5 | 1 2 | 97 | | -0.224387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.232950 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.717803 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.557211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.049390
|
||
|
||
Printed all double excitations greater than 0.193806
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1955975569 5.3224802702
|
||
2 0.2550118789 6.9392262160
|
||
3 0.3125866160 8.5059145079
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.015555718210265
|
||
@@ 3 2 -108.956141396125929
|
||
@@ 3 3 -108.898566659027694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0524 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7327 % / 95.2149 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.101945 |
|
||
| 3 1 | 2 3 | 32 | | 0.043343 |
|
||
| 3 1 | 3 3 | 33 | | 0.037314 |
|
||
| 7 5 | 1 2 | 97 | | -0.076059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207251 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639530 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.656273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.028652
|
||
|
||
|
||
Printed all double excitations greater than 0.197937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.6537 %
|
||
|
||
Double Excitation Contribution (+/-): 34.4210 % / 54.9253 %
|
||
|
||
||T1||/||T2|| : 0.3453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.317171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.589677 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.222484 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.573414 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.346688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.065280
|
||
|
||
|
||
Printed all double excitations greater than 0.189046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9276 %
|
||
|
||
Double Excitation Contribution (+/-): 4.4305 % / 93.6420 %
|
||
|
||
||T1||/||T2|| : 0.1402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.046132 |
|
||
| 7 5 | 1 2 | 97 | | 0.124641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.624855 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.600949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8771
|
||
|
||
|
||
Printed all single excitations greater than 0.027768
|
||
|
||
|
||
Printed all double excitations greater than 0.198063
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199432 5.426832
|
||
2 0.259467 7.060444
|
||
3 0.315397 8.582392
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199291 5.422979
|
||
2 0.259305 7.056046
|
||
3 0.315293 8.579549
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199296 5.423122
|
||
2 0.259310 7.056193
|
||
3 0.315296 8.579651
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.895856899643533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0246 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7606 % / 95.2148 %
|
||
|
||
||T1||/||T2|| : 0.1438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.104104 |
|
||
| 3 1 | 2 3 | 32 | | 0.043555 |
|
||
| 3 1 | 3 3 | 33 | | 0.037578 |
|
||
| 7 5 | 1 2 | 97 | | -0.070723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207124 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639552 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.655667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.028458
|
||
|
||
|
||
Printed all double excitations greater than 0.197965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1347 %
|
||
|
||
Double Excitation Contribution (+/-): 34.1829 % / 54.6824 %
|
||
|
||
||T1||/||T2|| : 0.3540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.324159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.588027 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.223179 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.571442 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.345580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.066737
|
||
|
||
|
||
Printed all double excitations greater than 0.188537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0581 %
|
||
|
||
Double Excitation Contribution (+/-): 4.4266 % / 93.5153 %
|
||
|
||
||T1||/||T2|| : 0.1450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.046162 |
|
||
| 7 5 | 1 2 | 97 | | 0.129933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | (-) 36165 | -0.625759 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | (-) 50533 | 0.600966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8785
|
||
|
||
|
||
Printed all single excitations greater than 0.028692
|
||
|
||
|
||
Printed all double excitations greater than 0.197931
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.259310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202034 5.497632
|
||
2 0.262474 7.142277
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201883 5.493513
|
||
2 0.262302 7.137590
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201891 5.493742
|
||
2 0.262316 7.137976
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.948837481675270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0107 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7789 % / 95.2104 %
|
||
|
||
||T1||/||T2|| : 0.1432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.105566 |
|
||
| 3 1 | 2 3 | 32 | | 0.043720 |
|
||
| 3 1 | 3 3 | 33 | | 0.037771 |
|
||
| 7 5 | 1 2 | 97 | | -0.067168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.207022 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639514 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.655237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.028360
|
||
|
||
|
||
Printed all double excitations greater than 0.197979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4842 %
|
||
|
||
Double Excitation Contribution (+/-): 34.0099 % / 54.5059 %
|
||
|
||
||T1||/||T2|| : 0.3602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.329153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.586826 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.223585 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.569996 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.344776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.067777
|
||
|
||
|
||
Printed all double excitations greater than 0.188166
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.201891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204693 5.569970
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204566 5.566528
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204572 5.566683
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.006581421626251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7949 % / 95.2056 %
|
||
|
||
||T1||/||T2|| : 0.1428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.107033 |
|
||
| 3 1 | 2 3 | 32 | | 0.043884 |
|
||
| 3 1 | 3 3 | 33 | | 0.037963 |
|
||
| 7 5 | 1 2 | 97 | | -0.063570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | 0.206940 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.639516 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.654776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.028281
|
||
|
||
|
||
Printed all double excitations greater than 0.197990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2266416053 6.1672317989
|
||
2 0.2759633527 7.5093448187
|
||
3 0.2906096700 7.9078913854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.984511669798948
|
||
@@ 4 2 -108.935189922347533
|
||
@@ 4 3 -108.920543605071487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0267 %
|
||
|
||
Double Excitation Contribution : 99.9733 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.010995 |
|
||
| 2 3 | 11 1 | 50 | | 0.003509 |
|
||
| 3 2 | 5 1 | 29 | | -0.010995 |
|
||
| 3 2 | 11 1 | 35 | | -0.003509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491470 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491470 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491470 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.003268
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1261 %
|
||
|
||
Double Excitation Contribution : 98.8739 %
|
||
|
||
||T1||/||T2|| : 0.1067
|
||
|
||
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 | 40 | | 0.065659 |
|
||
| 2 3 | 2 1 | 41 | | -0.026378 |
|
||
| 2 3 | 3 1 | 42 | | -0.021439 |
|
||
| 3 2 | 1 1 | 25 | | 0.065659 |
|
||
| 3 2 | 2 1 | 26 | | -0.026378 |
|
||
| 3 2 | 3 1 | 27 | | -0.021439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.293726 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.605291 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.605291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9110
|
||
|
||
Printed all single excitations greater than 0.021223
|
||
|
||
Printed all double excitations greater than 0.198871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6824 %
|
||
|
||
Double Excitation Contribution : 99.3176 %
|
||
|
||
||T1||/||T2|| : 0.0829
|
||
|
||
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 | 40 | | 0.052699 |
|
||
| 2 3 | 2 1 | 41 | | -0.018971 |
|
||
| 3 2 | 1 1 | 25 | | 0.052699 |
|
||
| 3 2 | 2 1 | 26 | | -0.018971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.640702 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.243633 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.640702 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.243633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.016521
|
||
|
||
Printed all double excitations greater than 0.199316
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229178 6.236257
|
||
2 0.279125 7.595382
|
||
3 0.293407 7.984018
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229081 6.233599
|
||
2 0.279006 7.592149
|
||
3 0.293299 7.981082
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229084 6.233702
|
||
2 0.279011 7.592273
|
||
3 0.293304 7.981195
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.917849738219132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0268 %
|
||
|
||
Double Excitation Contribution : 99.9732 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011009 |
|
||
| 2 3 | 11 1 | 50 | | 0.003510 |
|
||
| 3 2 | 5 1 | 29 | | -0.011009 |
|
||
| 3 2 | 11 1 | 35 | | -0.003510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491458 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491458 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491458 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.003272
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2269 %
|
||
|
||
Double Excitation Contribution : 98.7731 %
|
||
|
||
||T1||/||T2|| : 0.1114
|
||
|
||
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 | 40 | | 0.068857 |
|
||
| 2 3 | 2 1 | 41 | | -0.027222 |
|
||
| 3 2 | 1 1 | 25 | | 0.068857 |
|
||
| 3 2 | 2 1 | 26 | | -0.027222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.290074 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.208755 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.601077 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.208755 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.601077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.022153
|
||
|
||
Printed all double excitations greater than 0.198769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6674 %
|
||
|
||
Double Excitation Contribution : 99.3326 %
|
||
|
||
||T1||/||T2|| : 0.0820
|
||
|
||
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 | 40 | | 0.052212 |
|
||
| 2 3 | 2 1 | 41 | | -0.018609 |
|
||
| 3 2 | 1 1 | 25 | | 0.052212 |
|
||
| 3 2 | 2 1 | 26 | | -0.018609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.636570 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.256131 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.636570 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.256131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.016339
|
||
|
||
Printed all double excitations greater than 0.199332
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229579 6.247156
|
||
2 0.279615 7.608698
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229558 6.246588
|
||
2 0.279589 7.608011
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.931564021505906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0268 %
|
||
|
||
Double Excitation Contribution : 99.9732 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011007 |
|
||
| 2 3 | 11 1 | 50 | | 0.003510 |
|
||
| 3 2 | 5 1 | 29 | | -0.011007 |
|
||
| 3 2 | 11 1 | 35 | | -0.003510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491456 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491456 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491456 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.003271
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2468 %
|
||
|
||
Double Excitation Contribution : 98.7532 %
|
||
|
||
||T1||/||T2|| : 0.1124
|
||
|
||
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 | 40 | | 0.069470 |
|
||
| 2 3 | 2 1 | 41 | | -0.027389 |
|
||
| 3 2 | 1 1 | 25 | | 0.069470 |
|
||
| 3 2 | 2 1 | 26 | | -0.027389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.289461 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.211425 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.600131 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.211425 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.600131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.022332
|
||
|
||
Printed all double excitations greater than 0.198749
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.231247 6.292544
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.231247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.231191 6.291015
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.979962731842079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0268 %
|
||
|
||
Double Excitation Contribution : 99.9732 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | 0.011018 |
|
||
| 2 3 | 11 1 | 50 | | 0.003511 |
|
||
| 3 2 | 5 1 | 29 | | -0.011018 |
|
||
| 3 2 | 11 1 | 35 | | -0.003511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491448 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491448 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491448 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.003274
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1542602039 4.1976336755
|
||
2 0.2065558572 5.6206707909
|
||
3 0.3086745918 8.3994629131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.056893071210155
|
||
@@ 4 2 -109.004597417871949
|
||
@@ 4 3 -108.902478683276343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0637 % / 99.6833 %
|
||
|
||
||T1||/||T2|| : 0.0504
|
||
|
||
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 | 40 | | -0.031044 |
|
||
| 2 3 | 5 1 | 44 | | 0.010689 |
|
||
| 3 2 | 1 1 | 25 | | -0.031044 |
|
||
| 3 2 | 5 1 | 29 | | 0.010689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479170 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487298 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479170 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.010060
|
||
|
||
|
||
Printed all double excitations greater than 0.199747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2095 % / 99.0477 %
|
||
|
||
||T1||/||T2|| : 0.0865
|
||
|
||
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 | 40 | | 0.056909 |
|
||
| 3 2 | 1 1 | 25 | | -0.056909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.458169 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.502055 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.458169 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.502055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.017237
|
||
|
||
|
||
Printed all double excitations greater than 0.199256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7600 %
|
||
|
||
Double Excitation Contribution (+/-): 11.3712 % / 85.8688 %
|
||
|
||
||T1||/||T2|| : 0.1685
|
||
|
||
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 | 40 | | -0.102891 |
|
||
| 2 3 | 2 1 | 41 | | 0.043783 |
|
||
| 3 2 | 1 1 | 25 | | 0.102891 |
|
||
| 3 2 | 2 1 | 26 | | -0.043783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.371049 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.424177 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.217968 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.349244 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.217968 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.424177 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.349244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9282
|
||
|
||
|
||
Printed all single excitations greater than 0.033227
|
||
|
||
|
||
Printed all double excitations greater than 0.197221
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156805 4.266877
|
||
2 0.209490 5.700514
|
||
3 0.311612 8.479405
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156692 4.263811
|
||
2 0.209361 5.697014
|
||
3 0.311485 8.475931
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156697 4.263945
|
||
2 0.209367 5.697166
|
||
3 0.311490 8.476071
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.899663377488082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0635 % / 99.6852 %
|
||
|
||
||T1||/||T2|| : 0.0502
|
||
|
||
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 | 40 | | -0.030903 |
|
||
| 2 3 | 5 1 | 44 | | 0.010696 |
|
||
| 3 2 | 1 1 | 25 | | -0.030903 |
|
||
| 3 2 | 5 1 | 29 | | 0.010696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479309 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487163 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479309 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.010027
|
||
|
||
|
||
Printed all double excitations greater than 0.199749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 99.0559 %
|
||
|
||
||T1||/||T2|| : 0.0863
|
||
|
||
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 | 40 | | 0.056762 |
|
||
| 3 2 | 1 1 | 25 | | -0.056762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.459488 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.501119 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.459488 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.501119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.017203
|
||
|
||
|
||
Printed all double excitations greater than 0.199259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9528 %
|
||
|
||
Double Excitation Contribution (+/-): 11.3610 % / 85.6862 %
|
||
|
||
||T1||/||T2|| : 0.1744
|
||
|
||
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 | 40 | | -0.106956 |
|
||
| 2 3 | 2 1 | 41 | | 0.044597 |
|
||
| 3 2 | 1 1 | 25 | | 0.106956 |
|
||
| 3 2 | 2 1 | 26 | | -0.044597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.365683 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.423130 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.217792 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.352003 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.217792 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.423130 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.352003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
|
||
Printed all single excitations greater than 0.034367
|
||
|
||
|
||
Printed all double excitations greater than 0.197025
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160435 4.365648
|
||
2 0.213647 5.813637
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.213647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160284 4.361548
|
||
2 0.213475 5.808949
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.213475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160290 4.361715
|
||
2 0.213482 5.809137
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.997671417514624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0632 % / 99.6872 %
|
||
|
||
||T1||/||T2|| : 0.0500
|
||
|
||
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 | 40 | | -0.030749 |
|
||
| 2 3 | 5 1 | 44 | | 0.010716 |
|
||
| 3 2 | 1 1 | 25 | | -0.030749 |
|
||
| 3 2 | 5 1 | 29 | | 0.010716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479617 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486865 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479617 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.009992
|
||
|
||
|
||
Printed all double excitations greater than 0.199750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 99.0658 %
|
||
|
||
||T1||/||T2|| : 0.0862
|
||
|
||
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 | 40 | | 0.056615 |
|
||
| 3 2 | 1 1 | 25 | | -0.056615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.461401 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499747 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.461401 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.017174
|
||
|
||
|
||
Printed all double excitations greater than 0.199261
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162127 4.411690
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162064 4.409987
|
||
|
||
Converged root to diff. 0.000063 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.049089219166135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0631 % / 99.6880 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
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 | 40 | | -0.030680 |
|
||
| 2 3 | 5 1 | 44 | | 0.010728 |
|
||
| 3 2 | 1 1 | 25 | | -0.030680 |
|
||
| 3 2 | 5 1 | 29 | | 0.010728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.479686 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486793 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.479686 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.009976
|
||
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0247097210 0.6723857110
|
||
2 0.0923786916 2.5137520688
|
||
3 0.3438301018 9.3560930022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.186443554097195
|
||
@@ 5 2 -109.118774583508710
|
||
@@ 5 3 -108.867323173295816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5331 %
|
||
|
||
Double Excitation Contribution : 3.4669 %
|
||
|
||
||T1||/||T2|| : 5.2768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.675953 |
|
||
| 7 3 | 1 1 | 101 | | -0.675953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.038309 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | -0.038309 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059031 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.196503
|
||
|
||
Printed all double excitations greater than 0.037239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6039 %
|
||
|
||
Double Excitation Contribution : 3.3961 %
|
||
|
||
||T1||/||T2|| : 5.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.693535 |
|
||
| 7 3 | 1 1 | 101 | | -0.693535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.073094 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.073094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196575
|
||
|
||
Printed all double excitations greater than 0.036857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8055 %
|
||
|
||
Double Excitation Contribution : 7.1945 %
|
||
|
||
||T1||/||T2|| : 3.5916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.927860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | 4816 | 0.053833 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.100099 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.053967 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.059632 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.059632 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.064348 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.064348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.192671
|
||
|
||
Printed all double excitations greater than 0.053645
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101119 2.751581
|
||
2 0.115365 3.139234
|
||
3 0.367597 10.002823
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093525 2.544956
|
||
2 0.112870 3.071342
|
||
3 0.364725 9.924661
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094472 2.570725
|
||
2 0.113179 3.079746
|
||
3 0.365074 9.934179
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.094367 2.567869
|
||
2 0.113142 3.078763
|
||
3 0.365037 9.933150
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.846116731597931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6255 %
|
||
|
||
Double Excitation Contribution : 3.3745 %
|
||
|
||
||T1||/||T2|| : 5.3511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.277440 |
|
||
| 6 2 | 1 1 | 85 | | -0.656636 |
|
||
| 7 3 | 1 1 | 101 | | -0.656636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060721 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.196597
|
||
|
||
Printed all double excitations greater than 0.036740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4232 %
|
||
|
||
Double Excitation Contribution : 3.5768 %
|
||
|
||
||T1||/||T2|| : 5.1921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692539 |
|
||
| 7 3 | 1 1 | 101 | | -0.692539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072880 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6027 %
|
||
|
||
Double Excitation Contribution : 7.3973 %
|
||
|
||
||T1||/||T2|| : 3.5381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.906372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.103304 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.054703 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.056037 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.058675 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.056037 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.058675 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068517 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.192461
|
||
|
||
Printed all double excitations greater than 0.054396
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134596 3.662536
|
||
2 0.153503 4.177042
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131760 3.585375
|
||
2 0.146474 3.985755
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132268 3.599193
|
||
2 0.147748 4.020429
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132177 3.596713
|
||
2 0.147519 4.014194
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132193 3.597145
|
||
2 0.147555 4.015172
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.063598406863861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1991 %
|
||
|
||
Double Excitation Contribution : 3.8009 %
|
||
|
||
||T1||/||T2|| : 5.0309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.691349 |
|
||
| 7 3 | 1 1 | 101 | | -0.691349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072382 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196162
|
||
|
||
Printed all double excitations greater than 0.038992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4733 %
|
||
|
||
Double Excitation Contribution : 3.5267 %
|
||
|
||
||T1||/||T2|| : 5.2302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.389268 |
|
||
| 6 2 | 1 1 | 85 | | -0.625503 |
|
||
| 7 3 | 1 1 | 101 | | -0.625503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060445 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.196442
|
||
|
||
Printed all double excitations greater than 0.037559
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.132193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133281 3.626749
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133207 3.624748
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.077946229154250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1848 %
|
||
|
||
Double Excitation Contribution : 3.8152 %
|
||
|
||
||T1||/||T2|| : 5.0210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.691274 |
|
||
| 7 3 | 1 1 | 101 | | -0.691274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072345 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196148
|
||
|
||
Printed all double excitations greater than 0.039065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.228086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0182820510 0.4974799134
|
||
2 0.0690188461 1.8780983380
|
||
3 0.2161443750 5.8815876336
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.192871224084485
|
||
@@ 5 2 -109.142134429003477
|
||
@@ 5 3 -108.995008900044553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1509 % / 0.5074 %
|
||
|
||
||T1||/||T2|| : 12.2849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692203 |
|
||
| 7 3 | 1 1 | 101 | | 0.692203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004045 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003731 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007702 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005049 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003412 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003548 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006711 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004275 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007702 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006711 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005049 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003412 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003548 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004275 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004045 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003731 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004087 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009651 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003871 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005820 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003473 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003347 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005556 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003705 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011124 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003656 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005820 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003473 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003347 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005556 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003656 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004616 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004310 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009651 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003829 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003871 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011124 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004087 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006704 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005017 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003705 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003295 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011569 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006569 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003646 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006970 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011569 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006970 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003567 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004865 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003819 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003710 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003385 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003624 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008113 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003990 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003262 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003567 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003329 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013963 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003426 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004385 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003280 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005458 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006503 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004192 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003531 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011692 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003245 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005399 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005095 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006947 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003668 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011692 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005399 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005095 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004177 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011569 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006970 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003295 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011569 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006569 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003646 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006970 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004865 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003819 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003710 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003385 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003624 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008113 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003567 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003990 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003262 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003567 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003329 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011692 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005399 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005095 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005458 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006503 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004192 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004385 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003280 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003531 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006947 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003668 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005095 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013963 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003426 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011692 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003245 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005399 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004177 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003829 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006704 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005017 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004616 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1039 % / 0.5276 %
|
||
|
||
||T1||/||T2|| : 12.5442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.699994 |
|
||
| 7 3 | 1 1 | 101 | | 0.699994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003515 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006834 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005264 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003694 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005790 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003951 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006834 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005790 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005264 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003694 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003951 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003515 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003488 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005830 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006618 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004660 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005604 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009544 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006437 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003475 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004827 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005717 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005273 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009259 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003631 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005604 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003475 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004827 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003631 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005717 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005273 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005763 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005830 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003319 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006618 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004660 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009259 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003488 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009544 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006437 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003297 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011407 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006428 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003602 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006880 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003679 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003499 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003795 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003347 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007107 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003801 |
|
||
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003259 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006610 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012877 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005313 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003623 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011415 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005293 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005035 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003520 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004025 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003297 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011407 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006428 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003602 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006880 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003679 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003499 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003795 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003347 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007107 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 |
|
||
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003259 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003520 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005313 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003623 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005035 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006610 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012877 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011415 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005293 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004025 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005697 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003802 |
|
||
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003192 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008647 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005689 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005476 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006152 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005697 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003802 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003192 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005763 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008647 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003319 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005689 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005476 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199368
|
||
|
||
|
||
Printed all double excitations greater than 0.003179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.8351 %
|
||
|
||
||T1||/||T2|| : 10.0439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.949900 |
|
||
| 5 1 | 2 3 | 58 | | -0.227104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025466 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019815
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.216144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.018349 0.499300
|
||
2 0.069648 1.895221
|
||
3 0.216459 5.890142
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.216459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.018348 0.499264
|
||
2 0.069632 1.894790
|
||
3 0.216451 5.889926
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.994702468199748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1507 % / 0.5072 %
|
||
|
||
||T1||/||T2|| : 12.2878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692151 |
|
||
| 7 3 | 1 1 | 101 | | 0.692151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004049 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003732 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007713 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005050 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003416 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003548 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006722 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004281 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007713 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006722 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005050 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003416 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003548 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004281 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004049 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003732 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004082 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009639 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003865 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005804 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003469 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003345 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005557 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003707 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011114 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003654 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005804 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003469 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003345 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005557 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003654 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004610 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004306 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009639 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003826 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003865 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011114 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004082 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006695 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005012 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003707 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003291 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011566 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006568 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003646 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006969 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011566 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006969 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003568 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004869 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003821 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003710 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003384 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003623 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008114 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003988 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003258 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003568 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003331 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013966 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003426 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004385 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003279 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005455 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006499 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004188 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003529 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011689 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005398 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005095 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006944 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003667 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011689 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005398 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005095 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004177 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011566 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006969 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003291 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011566 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006568 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003646 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006969 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004869 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003821 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003710 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003384 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003623 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008114 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003568 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003988 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003258 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003568 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003331 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011689 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005398 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005095 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005455 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006499 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004188 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004385 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003279 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003529 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006944 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003667 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005095 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013966 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003426 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011689 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005398 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004177 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003826 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006695 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005012 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004610 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1037 % / 0.5281 %
|
||
|
||
||T1||/||T2|| : 12.5403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.699974 |
|
||
| 7 3 | 1 1 | 101 | | 0.699974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003519 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006856 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005270 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003698 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005803 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003963 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006856 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005803 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005270 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003698 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003963 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003519 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003482 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.005945 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006687 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004718 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005570 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009548 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006437 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003473 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004828 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005715 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005271 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009244 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003630 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005570 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003473 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004828 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003630 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005715 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005271 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005736 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005945 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003310 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006687 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004718 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009244 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003482 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009548 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006437 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003297 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011406 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006429 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003603 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006880 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003680 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003496 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003795 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003347 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007109 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003804 |
|
||
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003260 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006570 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012870 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005321 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003627 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003463 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011414 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005293 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005036 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003521 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004027 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003297 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011406 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006429 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003603 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006880 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003680 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003496 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003795 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003347 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007109 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003804 |
|
||
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003260 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003521 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005321 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003627 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003463 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005036 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006570 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012870 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011414 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005293 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004027 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005698 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003802 |
|
||
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003193 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008643 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005689 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005476 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006153 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005698 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003802 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003193 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005736 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008643 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003310 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005689 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005476 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.003180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.8353 %
|
||
|
||
||T1||/||T2|| : 10.0433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.949830 |
|
||
| 5 1 | 2 3 | 58 | | -0.227211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025483 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019816
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.069632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.019104 0.519856
|
||
2 0.076403 2.079032
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.076403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.019063 0.518741
|
||
2 0.076133 2.071672
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.076133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.019064 0.518769
|
||
2 0.076143 2.071967
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.135009873374131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1493 % / 0.5044 %
|
||
|
||
||T1||/||T2|| : 12.3275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.691555 |
|
||
| 7 3 | 1 1 | 101 | | 0.691555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004097 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003741 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007838 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005067 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003442 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003551 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006794 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004333 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007838 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006794 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005067 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003442 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003551 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004333 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004097 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003741 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004045 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009576 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003828 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005542 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003402 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003323 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005572 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003726 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011054 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003630 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005542 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003402 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003323 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005572 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003630 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004565 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004279 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009576 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003793 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003828 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011054 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004045 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006590 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004956 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003726 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003256 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011518 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006546 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003637 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006957 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011518 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006957 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003580 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004900 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003842 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003689 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003347 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003607 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008125 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003957 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003580 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003341 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013834 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003399 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004366 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003254 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005396 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006455 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004163 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003523 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011647 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003239 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005388 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005088 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006915 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003658 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011647 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005388 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005088 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004173 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011518 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006957 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003256 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011518 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006546 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003637 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006957 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004900 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003842 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003689 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003347 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003607 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008125 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003580 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003957 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003580 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003341 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011647 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005388 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005088 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005396 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006455 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004163 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004366 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003254 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003523 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006915 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003658 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005088 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013834 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003399 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011647 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003239 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005388 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004173 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003793 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006590 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004956 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004565 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.003234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1014 % / 0.5349 %
|
||
|
||
||T1||/||T2|| : 12.4961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.699750 |
|
||
| 7 3 | 1 1 | 101 | | 0.699750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003576 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.007087 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005339 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003742 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005932 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004090 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007087 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005932 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005339 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003742 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004090 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003576 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003427 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007135 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007386 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005288 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005145 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009593 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006433 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003461 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004835 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005710 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005253 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009135 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003611 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005145 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003461 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004835 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003611 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005710 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005253 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005412 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007135 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003204 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007386 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005288 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009135 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003427 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009593 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006433 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | -0.003298 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011388 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006432 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003608 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006883 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003684 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003456 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003803 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003345 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007125 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003825 |
|
||
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003268 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006113 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.012888 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005392 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003668 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003466 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011392 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005291 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | -0.005039 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003526 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.004035 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003298 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011388 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006432 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003608 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006883 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003684 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003456 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003803 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003345 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007125 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003825 |
|
||
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003268 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003526 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005392 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003668 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003466 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005039 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006113 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012888 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011392 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005291 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004035 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005698 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005620 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003805 |
|
||
| 6 4 3 1 | 2 8 1 3 | 42 24 | (-) 55624 | -0.003201 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008614 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005681 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005471 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006150 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005698 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005620 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003805 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 40 | (-) 56744 | 0.003201 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005412 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008614 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003204 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005681 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005471 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.003191
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.019064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.019332 0.526064
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.019332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.019332 0.526037
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.191821763823640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 0.5034 %
|
||
|
||
||T1||/||T2|| : 12.3426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.691355 |
|
||
| 7 3 | 1 1 | 101 | | 0.691355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004113 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | 0.003740 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007880 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005075 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003451 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003553 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006818 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004351 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007880 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006818 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005075 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003451 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003553 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004351 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004113 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | 0.003740 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004032 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009551 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003814 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005450 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003378 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003315 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005577 |
|
||
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003732 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011030 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003620 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005450 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003378 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003315 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005577 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003620 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004548 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004269 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009551 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003781 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003814 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011030 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004032 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006552 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004936 |
|
||
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003732 |
|
||
| 6 2 1 1 | 14 2 1 2 | 14 17 | (-) 30228 | 0.003243 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011502 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006538 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003634 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006953 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011502 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006953 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003582 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004908 |
|
||
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003847 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003682 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003333 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003602 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.008128 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003946 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003582 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003343 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013785 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003389 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004355 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003246 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005373 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006440 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004154 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003519 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011632 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003237 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005385 |
|
||
| 2 1 5 2 | 13 12 1 1 | 97 57 | (-) 34871 | 0.005086 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006905 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003655 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011632 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005385 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.005086 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004171 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011502 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006953 |
|
||
| 7 3 1 1 | 6 2 2 2 | 22 17 | (-) 43004 | 0.003243 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011502 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006538 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003634 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006953 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004908 |
|
||
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003847 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003682 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003333 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003602 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.008128 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003582 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003946 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003582 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003343 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011632 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005385 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.005086 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005373 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006440 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004154 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004355 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003246 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003519 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006905 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003655 |
|
||
| 5 1 3 3 | 25 12 1 1 | 81 65 | (-) 48535 | -0.005086 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013785 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003389 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011632 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003237 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005385 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004171 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003781 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006552 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004936 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004548 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.538491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1213356305 3.3017104588
|
||
2 0.2297211324 6.2510299947
|
||
3 0.4692934012 12.7701230463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.089817644608786
|
||
@@ 6 2 -108.981432142675118
|
||
@@ 6 3 -108.741859873903550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0224 %
|
||
|
||
Double Excitation Contribution : 3.9776 %
|
||
|
||
||T1||/||T2|| : 4.9133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.974853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061722 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.071965 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.040114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195982
|
||
|
||
Printed all double excitations greater than 0.039888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2705 %
|
||
|
||
Double Excitation Contribution : 3.7295 %
|
||
|
||
||T1||/||T2|| : 5.0806
|
||
|
||
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 | 49 | | 0.962947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054059 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054645 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.045542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.196235
|
||
|
||
Printed all double excitations greater than 0.038624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1784 %
|
||
|
||
Double Excitation Contribution : 64.8216 %
|
||
|
||
||T1||/||T2|| : 0.7367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | -0.569777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.249457 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.596453 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.368575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
Printed all single excitations greater than 0.118623
|
||
|
||
Printed all double excitations greater than 0.161024
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.469293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127906 3.480489
|
||
2 0.235875 6.418487
|
||
3 0.473721 12.890600
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127520 3.469993
|
||
2 0.235508 6.408486
|
||
3 0.473453 12.883308
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127542 3.470595
|
||
2 0.235529 6.409060
|
||
3 0.473472 12.883841
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.737680817598815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8759 %
|
||
|
||
Double Excitation Contribution : 4.1241 %
|
||
|
||
||T1||/||T2|| : 4.8216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.973969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062606 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076357 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.041377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195832
|
||
|
||
Printed all double excitations greater than 0.040616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2432 %
|
||
|
||
Double Excitation Contribution : 3.7568 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
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 | 49 | | 0.962358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.053732 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054830 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.045133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
Printed all double excitations greater than 0.038765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1878 %
|
||
|
||
Double Excitation Contribution : 63.8122 %
|
||
|
||
||T1||/||T2|| : 0.7531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | -0.577528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.244363 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.591230 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.368426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
Printed all single excitations greater than 0.120313
|
||
|
||
Printed all double excitations greater than 0.159765
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143658 3.909134
|
||
2 0.251381 6.840414
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.251381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142808 3.886005
|
||
2 0.250521 6.817010
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142855 3.887281
|
||
2 0.250565 6.818233
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.960587814076348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4987 %
|
||
|
||
Double Excitation Contribution : 4.5013 %
|
||
|
||
||T1||/||T2|| : 4.6061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.971611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064531 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044887 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.086566 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.044525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195447
|
||
|
||
Printed all double excitations greater than 0.042433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1689 %
|
||
|
||
Double Excitation Contribution : 3.8311 %
|
||
|
||
||T1||/||T2|| : 5.0102
|
||
|
||
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 | 49 | | 0.960717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052737 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.054981 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.043956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.196131
|
||
|
||
Printed all double excitations greater than 0.039146
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148172 4.031962
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147930 4.025392
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147941 4.025677
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.063212363778376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3742 %
|
||
|
||
Double Excitation Contribution : 4.6258 %
|
||
|
||
||T1||/||T2|| : 4.5407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.970793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065060 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.046859 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089682 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.045551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195319
|
||
|
||
Printed all double excitations greater than 0.043015
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.551584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0876195028 2.3842479549
|
||
2 0.1962005349 5.3388881367
|
||
3 0.4870388019 13.2529999626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.123533772270292
|
||
@@ 6 2 -109.014952740190495
|
||
@@ 6 3 -108.724114473206456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.8227 %
|
||
|
||
||T1||/||T2|| : 9.8783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.983164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025681 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.026183 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.020592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198983
|
||
|
||
|
||
Printed all double excitations greater than 0.020144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.8089 %
|
||
|
||
||T1||/||T2|| : 10.2713
|
||
|
||
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 | 49 | | 0.966589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027622 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.026000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9744 %
|
||
|
||
Double Excitation Contribution (+/-): 8.5055 % / 72.5201 %
|
||
|
||
||T1||/||T2|| : 0.4839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.148216 |
|
||
| 5 2 | 2 1 | 50 | | -0.106469 |
|
||
| 6 1 | 1 2 | 17 | | -0.374054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.610866 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.238229 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.509872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
|
||
Printed all single excitations greater than 0.087119
|
||
|
||
|
||
Printed all double excitations greater than 0.180028
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092801 2.525232
|
||
2 0.200989 5.469182
|
||
3 0.492195 13.393307
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092419 2.514845
|
||
2 0.200635 5.459554
|
||
3 0.491809 13.382797
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.491809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092447 2.515602
|
||
2 0.200661 5.460252
|
||
3 0.491841 13.383668
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.719312505252219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1878 % / 0.8387 %
|
||
|
||
||T1||/||T2|| : 9.8193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.982850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025338 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027282 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.021251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.8107 %
|
||
|
||
||T1||/||T2|| : 10.2700
|
||
|
||
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 | 49 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027446 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.025850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.3912 %
|
||
|
||
Double Excitation Contribution (+/-): 7.8161 % / 69.7927 %
|
||
|
||
||T1||/||T2|| : 0.5371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.150190 |
|
||
| 5 2 | 2 1 | 50 | | -0.109108 |
|
||
| 6 1 | 1 2 | 17 | | -0.417050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.590195 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.228159 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.511834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9331
|
||
|
||
|
||
Printed all single excitations greater than 0.094639
|
||
|
||
|
||
Printed all double excitations greater than 0.176192
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108389 2.949411
|
||
2 0.216124 5.881032
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.216124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107749 2.931997
|
||
2 0.215485 5.863637
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.215485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107775 2.932707
|
||
2 0.215510 5.864332
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.995643025466393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.8901 %
|
||
|
||
||T1||/||T2|| : 9.6362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.981744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024119 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.030425 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1237 % / 0.8158 %
|
||
|
||
||T1||/||T2|| : 10.2683
|
||
|
||
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 | 49 | | 0.964393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026739 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.019461 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.025231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019386
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.107775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111879 3.044383
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111738 3.040554
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111743 3.040685
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.099410139396795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1720 % / 0.9027 %
|
||
|
||
||T1||/||T2|| : 9.5940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.981422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023766 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031121 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.538491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1213356305 3.3017104588
|
||
2 0.2297211324 6.2510299947
|
||
3 0.4692934012 12.7701230463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.089817644608786
|
||
@@ 7 2 -108.981432142675118
|
||
@@ 7 3 -108.741859873903550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0224 %
|
||
|
||
Double Excitation Contribution : 3.9776 %
|
||
|
||
||T1||/||T2|| : 4.9133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.974853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.061722 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.071965 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.040114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195982
|
||
|
||
Printed all double excitations greater than 0.039888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2705 %
|
||
|
||
Double Excitation Contribution : 3.7295 %
|
||
|
||
||T1||/||T2|| : 5.0806
|
||
|
||
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 | 57 | | 0.962947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.054059 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054645 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.045542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.196235
|
||
|
||
Printed all double excitations greater than 0.038624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1784 %
|
||
|
||
Double Excitation Contribution : 64.8216 %
|
||
|
||
||T1||/||T2|| : 0.7367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | -0.569777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.596453 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.249457 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.368575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
Printed all single excitations greater than 0.118623
|
||
|
||
Printed all double excitations greater than 0.161024
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.469293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127906 3.480489
|
||
2 0.235875 6.418487
|
||
3 0.473721 12.890600
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127520 3.469993
|
||
2 0.235508 6.408486
|
||
3 0.473453 12.883308
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127542 3.470595
|
||
2 0.235529 6.409060
|
||
3 0.473472 12.883841
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.737680817598815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8759 %
|
||
|
||
Double Excitation Contribution : 4.1241 %
|
||
|
||
||T1||/||T2|| : 4.8216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.973969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062606 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076357 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.041377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195832
|
||
|
||
Printed all double excitations greater than 0.040616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2432 %
|
||
|
||
Double Excitation Contribution : 3.7568 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
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 | 57 | | 0.962358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.053732 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054830 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.045133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
Printed all double excitations greater than 0.038765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.1878 %
|
||
|
||
Double Excitation Contribution : 63.8122 %
|
||
|
||
||T1||/||T2|| : 0.7531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | -0.577528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.591230 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.244363 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.368426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
Printed all single excitations greater than 0.120313
|
||
|
||
Printed all double excitations greater than 0.159765
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.235529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143658 3.909134
|
||
2 0.251381 6.840414
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.251381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142808 3.886005
|
||
2 0.250521 6.817010
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142855 3.887281
|
||
2 0.250565 6.818233
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.960587814076348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4987 %
|
||
|
||
Double Excitation Contribution : 4.5013 %
|
||
|
||
||T1||/||T2|| : 4.6061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.971611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064531 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.086566 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044887 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195447
|
||
|
||
Printed all double excitations greater than 0.042433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1689 %
|
||
|
||
Double Excitation Contribution : 3.8311 %
|
||
|
||
||T1||/||T2|| : 5.0102
|
||
|
||
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 | 57 | | 0.960717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052737 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.054981 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.043956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.196131
|
||
|
||
Printed all double excitations greater than 0.039146
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148172 4.031962
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147930 4.025392
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147941 4.025677
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.063212363778391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3742 %
|
||
|
||
Double Excitation Contribution : 4.6258 %
|
||
|
||
||T1||/||T2|| : 4.5407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.970793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065060 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089682 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.046859 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.045551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195319
|
||
|
||
Printed all double excitations greater than 0.043015
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.551584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0876195028 2.3842479549
|
||
2 0.1962005349 5.3388881367
|
||
3 0.4870388019 13.2529999626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.123533772270292
|
||
@@ 7 2 -109.014952740190495
|
||
@@ 7 3 -108.724114473206456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 0.8227 %
|
||
|
||
||T1||/||T2|| : 9.8783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.983164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025681 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.020592 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.026183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198983
|
||
|
||
|
||
Printed all double excitations greater than 0.020144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.8089 %
|
||
|
||
||T1||/||T2|| : 10.2713
|
||
|
||
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 | 57 | | 0.966589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027622 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.026000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9744 %
|
||
|
||
Double Excitation Contribution (+/-): 8.5055 % / 72.5201 %
|
||
|
||
||T1||/||T2|| : 0.4839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.148216 |
|
||
| 5 3 | 2 1 | 58 | | -0.106469 |
|
||
| 7 1 | 1 2 | 17 | | -0.374054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.610866 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.238229 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.509872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
|
||
Printed all single excitations greater than 0.087119
|
||
|
||
|
||
Printed all double excitations greater than 0.180028
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092801 2.525232
|
||
2 0.200989 5.469182
|
||
3 0.492195 13.393307
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092419 2.514845
|
||
2 0.200635 5.459554
|
||
3 0.491809 13.382797
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.491809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092447 2.515602
|
||
2 0.200661 5.460252
|
||
3 0.491841 13.383668
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.719312505252219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1878 % / 0.8387 %
|
||
|
||
||T1||/||T2|| : 9.8193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.982850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025338 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.021251 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.8107 %
|
||
|
||
||T1||/||T2|| : 10.2700
|
||
|
||
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 | 57 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.027446 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.025850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.3912 %
|
||
|
||
Double Excitation Contribution (+/-): 7.8161 % / 69.7927 %
|
||
|
||
||T1||/||T2|| : 0.5371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.150190 |
|
||
| 5 3 | 2 1 | 58 | | -0.109108 |
|
||
| 7 1 | 1 2 | 17 | | -0.417050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.590195 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.228159 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.511834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9331
|
||
|
||
|
||
Printed all single excitations greater than 0.094639
|
||
|
||
|
||
Printed all double excitations greater than 0.176192
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108389 2.949411
|
||
2 0.216124 5.881032
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.216124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107749 2.931997
|
||
2 0.215485 5.863637
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.215485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107775 2.932707
|
||
2 0.215510 5.864332
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.995643025466379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.8901 %
|
||
|
||
||T1||/||T2|| : 9.6362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.981744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024119 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023160 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.030425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1237 % / 0.8158 %
|
||
|
||
||T1||/||T2|| : 10.2683
|
||
|
||
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 | 57 | | 0.964393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026739 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.019461 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.025231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019386
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.107775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111879 3.044383
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111738 3.040554
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111743 3.040685
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.099410139396809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1720 % / 0.9027 %
|
||
|
||
||T1||/||T2|| : 9.5940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.981422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023766 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023607 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0354609539 0.9649416417
|
||
2 0.0634814817 1.7274189890
|
||
3 0.6163930423 16.7729078996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.175692321143345
|
||
@@ 8 2 -109.147671793357020
|
||
@@ 8 3 -108.594760232721029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8675 %
|
||
|
||
Double Excitation Contribution : 2.1325 %
|
||
|
||
||T1||/||T2|| : 6.7744
|
||
|
||
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 | 41 | | 0.697844 |
|
||
| 7 2 | 1 1 | 25 | | -0.697844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006503 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006503 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007117 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007117 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009071 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006409 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008328 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006326 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010692 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007235 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006259 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010959 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010959 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011599 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006000 |
|
||
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | 0.005846 |
|
||
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.005981 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010692 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007235 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006259 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010959 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010959 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011599 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006000 |
|
||
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | -0.005846 |
|
||
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.005981 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008328 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006326 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009071 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006409 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021211 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013163 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021211 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013163 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007143 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006230 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007756 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006686 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006845 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013382 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006020 |
|
||
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006020 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.005885 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.005885 |
|
||
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.005866 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021906 |
|
||
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | -0.005866 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021906 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010379 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009686 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010379 |
|
||
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009686 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007487 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021211 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013163 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021211 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013163 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006020 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007143 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006230 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007756 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006686 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006845 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013382 |
|
||
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006020 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021906 |
|
||
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.005866 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.005885 |
|
||
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | 0.005866 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.005885 |
|
||
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009686 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010379 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009686 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021906 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010379 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007487 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010692 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007235 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.012821 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010959 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012556 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008410 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013300 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008957 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.008457 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006259 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008493 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.022063 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007300 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011599 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006000 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.005846 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007112 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006811 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014600 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010959 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006585 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006573 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007231 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006766 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010692 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007235 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014600 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010959 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.008457 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006259 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.022063 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007300 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011599 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.012821 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010959 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006000 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.005846 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007112 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013300 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008493 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006585 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006811 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006573 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012556 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008410 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008957 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007231 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197856
|
||
|
||
Printed all double excitations greater than 0.005841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7316 %
|
||
|
||
Double Excitation Contribution : 3.2684 %
|
||
|
||
||T1||/||T2|| : 5.4402
|
||
|
||
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 | 41 | | 0.694370 |
|
||
| 7 2 | 1 1 | 25 | | 0.694370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072946 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
Printed all double excitations greater than 0.036158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.1319 %
|
||
|
||
Double Excitation Contribution : 28.8681 %
|
||
|
||
||T1||/||T2|| : 1.5697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.591851 |
|
||
| 7 2 | 2 1 | 26 | | 0.591850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.202375 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.132781 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.132781 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.202375 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.217695 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.217696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.168679
|
||
|
||
Printed all double excitations greater than 0.107458
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.616393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049962 1.359543
|
||
2 0.076605 2.084515
|
||
3 0.620273 16.878476
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049107 1.336276
|
||
2 0.075829 2.063413
|
||
3 0.620033 16.871958
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049158 1.337670
|
||
2 0.075876 2.064692
|
||
3 0.620047 16.872333
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.591106443628092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8717 %
|
||
|
||
Double Excitation Contribution : 2.1283 %
|
||
|
||
||T1||/||T2|| : 6.7813
|
||
|
||
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 | 41 | | 0.697685 |
|
||
| 7 2 | 1 1 | 25 | | -0.697685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006953 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006953 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007277 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007277 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009472 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006532 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008602 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006431 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010757 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007264 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006292 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.007513 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010865 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.005949 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010865 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011668 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006016 |
|
||
| 1 3 5 2 | 22 11 2 1 | 165 35 | 5945 | 0.005872 |
|
||
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006049 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010757 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007264 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006292 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.005949 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010865 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.007513 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010865 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011668 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006016 |
|
||
| 6 2 2 3 | 11 3 1 1 | 95 42 | 7065 | -0.005872 |
|
||
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006049 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008602 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006431 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009472 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006532 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021334 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013218 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021334 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013218 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007188 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006246 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007690 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006598 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006887 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013485 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006051 |
|
||
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006051 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.006193 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006111 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006111 |
|
||
| 5 4 2 2 | 22 6 1 1 | 70 51 | 17670 | -0.005861 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022019 |
|
||
| 6 1 1 3 | 4 23 2 1 | 20 76 | 20470 | -0.005861 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022019 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010417 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009733 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010417 |
|
||
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009733 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007525 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021334 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013218 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021334 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013218 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006051 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007188 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006246 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007690 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006598 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006887 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013485 |
|
||
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006051 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022019 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.006193 |
|
||
| 7 1 1 2 | 14 14 3 1 | 46 59 | 31326 | -0.005861 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006111 |
|
||
| 5 1 3 2 | 12 3 1 1 | 68 48 | 30094 | 0.005861 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006111 |
|
||
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009733 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010417 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009733 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022019 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010417 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007525 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010757 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007264 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009318 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010865 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012756 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008438 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013626 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009016 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.008112 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006292 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008539 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020848 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006960 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011668 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006016 |
|
||
| 6 1 3 1 | 13 4 1 3 | 53 58 | 41593 | -0.005872 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007111 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006901 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011817 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010865 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006625 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006585 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007358 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006780 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010757 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007264 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011817 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010865 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.008112 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006292 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.020848 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006960 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011668 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009318 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010865 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006016 |
|
||
| 4 2 5 2 | 5 14 1 1 | 61 95 | 44265 | -0.005872 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007111 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013626 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008539 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006625 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006901 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006585 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012756 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008438 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009016 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007358 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
Printed all double excitations greater than 0.005835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6950 %
|
||
|
||
Double Excitation Contribution : 3.3050 %
|
||
|
||
||T1||/||T2|| : 5.4090
|
||
|
||
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 | 41 | | 0.694090 |
|
||
| 7 2 | 1 1 | 25 | | 0.694090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.073066 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.073066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196667
|
||
|
||
Printed all double excitations greater than 0.036359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.2088 %
|
||
|
||
Double Excitation Contribution : 28.7912 %
|
||
|
||
||T1||/||T2|| : 1.5727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.591991 |
|
||
| 7 2 | 2 1 | 26 | | 0.591991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.204406 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.132059 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.132059 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.204406 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.217171 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.217171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.168771
|
||
|
||
Printed all double excitations greater than 0.107315
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.075876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115226 3.135463
|
||
2 0.137058 3.729549
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110859 3.016628
|
||
2 0.132938 3.617418
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.132938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111167 3.025014
|
||
2 0.133228 3.625325
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111146 3.024448
|
||
2 0.133209 3.624790
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.077944675056628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5418 %
|
||
|
||
Double Excitation Contribution : 2.4582 %
|
||
|
||
||T1||/||T2|| : 6.2992
|
||
|
||
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 | 41 | | 0.695427 |
|
||
| 7 2 | 1 1 | 25 | | -0.695427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008341 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009150 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008341 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009150 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008177 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008177 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011356 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007109 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009846 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006909 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010977 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007365 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006428 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.024012 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010645 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011062 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010490 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.018135 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014349 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010869 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010490 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011900 |
|
||
| 1 3 5 2 | 22 12 2 1 | 165 36 | 6115 | -0.006285 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010977 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007365 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006428 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.018135 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014349 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010869 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010490 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.024012 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010645 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011062 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010490 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011900 |
|
||
| 7 2 3 3 | 10 4 1 1 | 110 43 | 7250 | 0.006285 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009846 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006909 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011356 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007109 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021758 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013428 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021758 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013428 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007375 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006294 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007250 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.007012 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013908 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.008098 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007125 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007125 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022399 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022399 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010555 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009920 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010555 |
|
||
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009920 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007671 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021758 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013428 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021758 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013428 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007375 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006294 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007250 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.007012 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013908 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022399 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.008098 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007125 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007125 |
|
||
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009920 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010555 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009920 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022399 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010555 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007671 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010977 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007365 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007286 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006890 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010490 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013471 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008464 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014982 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009251 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006428 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008663 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014562 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011900 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007020 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007203 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010594 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010490 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006718 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006565 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007844 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006775 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010977 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007365 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010594 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010490 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006428 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014562 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011900 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007286 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006890 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010490 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007020 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014982 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008663 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006718 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007203 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006565 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013471 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008464 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009251 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007844 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.197526
|
||
|
||
Printed all double excitations greater than 0.006271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1856 %
|
||
|
||
Double Excitation Contribution : 3.8144 %
|
||
|
||
||T1||/||T2|| : 5.0216
|
||
|
||
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 | 41 | | 0.691278 |
|
||
| 7 2 | 1 1 | 25 | | 0.691278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072346 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196149
|
||
|
||
Printed all double excitations greater than 0.039061
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112762 3.068401
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112647 3.065282
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112655 3.065498
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.098498305626890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5271 %
|
||
|
||
Double Excitation Contribution : 2.4729 %
|
||
|
||
||T1||/||T2|| : 6.2800
|
||
|
||
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 | 41 | | 0.695340 |
|
||
| 7 2 | 1 1 | 25 | | -0.695340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008428 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009200 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008428 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009200 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008200 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008200 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011404 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007122 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009876 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006920 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010980 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007366 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006431 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.024409 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010853 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011232 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010482 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.018445 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014535 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011018 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010482 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011903 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010980 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007366 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006431 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.018445 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014535 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011018 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010482 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.024409 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010853 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011232 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010482 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011903 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009876 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006920 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011404 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007122 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021764 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013432 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021764 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013432 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007379 |
|
||
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.006294 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007233 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.007013 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013916 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.008149 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007149 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007149 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022403 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022403 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010557 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.009923 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.010557 |
|
||
| 2 1 5 3 | 13 4 1 1 | 97 57 | 18381 | -0.009923 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007673 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021764 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013432 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021764 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013432 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007379 |
|
||
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.006294 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007233 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.007013 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013916 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022403 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.008149 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007149 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007149 |
|
||
| 5 1 3 2 | 25 20 1 1 | 81 65 | 32045 | -0.009923 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010557 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.009923 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022403 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.010557 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007673 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010980 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007366 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007700 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007106 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010482 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013484 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008461 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015012 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009256 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006431 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008664 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014395 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011903 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007015 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.007208 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010788 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010482 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006717 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006562 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007854 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006773 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010980 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007366 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010788 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010482 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006431 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014395 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011903 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007700 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007106 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010482 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007015 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015012 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008664 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006717 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.007208 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006562 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013484 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008461 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009256 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007854 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197512
|
||
|
||
Printed all double excitations greater than 0.006290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.680049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0274681955 0.7474476213
|
||
2 0.0589591406 1.6043598279
|
||
3 0.5916299824 16.0990707617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.183685079567510
|
||
@@ 8 2 -109.152194134453026
|
||
@@ 8 3 -108.619523292648310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1201 % / 0.5008 %
|
||
|
||
||T1||/||T2|| : 12.6514
|
||
|
||
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 | 41 | | 0.701102 |
|
||
| 7 2 | 1 1 | 25 | | 0.701102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005394 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.004935 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005394 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.004935 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003258 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004859 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003430 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003258 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004859 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003430 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005232 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003592 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.008160 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003348 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003856 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007620 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.008160 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003958 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.003348 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003719 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003856 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005232 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003592 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011367 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006828 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003248 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006359 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003553 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003633 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003676 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003725 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003325 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006967 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003209 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003612 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009305 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012480 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004806 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003318 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003472 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004045 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005457 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003423 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011400 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005275 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004990 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003945 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003248 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006359 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003553 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011367 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006828 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003209 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003633 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003676 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003725 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003325 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006967 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003612 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011400 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004806 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003318 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003423 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003472 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005275 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004990 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.009305 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012480 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004045 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005457 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003945 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005642 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005561 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003767 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005764 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003777 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006944 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004753 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003532 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004288 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.008155 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003300 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006106 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003700 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.010244 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003484 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003933 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003512 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005642 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005561 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003767 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.010244 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003532 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.008155 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003300 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006106 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007620 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003958 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003719 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005764 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003700 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006944 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004288 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003484 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003777 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004753 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003933 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.003152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1340 % / 0.9191 %
|
||
|
||
||T1||/||T2|| : 9.6932
|
||
|
||
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 | 41 | | 0.700911 |
|
||
| 7 2 | 1 1 | 25 | | -0.700911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037981 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198944
|
||
|
||
|
||
Printed all double excitations greater than 0.020524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8598 % / 95.2340 %
|
||
|
||
||T1||/||T2|| : 0.2016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | -0.095769 |
|
||
| 7 2 | 2 1 | 26 | | -0.095769 |
|
||
| 8 1 | 1 3 | 17 | | -0.128531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.667140 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.667140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.039528
|
||
|
||
|
||
Printed all double excitations greater than 0.196055
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.039899 1.085705
|
||
2 0.071164 1.936484
|
||
3 0.598287 16.280221
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.039078 1.063375
|
||
2 0.070351 1.914344
|
||
3 0.597812 16.267285
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.597812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.039134 1.064893
|
||
2 0.070406 1.915857
|
||
3 0.597845 16.268188
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.613308363060568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1153 % / 0.5046 %
|
||
|
||
||T1||/||T2|| : 12.6613
|
||
|
||
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 | 41 | | 0.700844 |
|
||
| 7 2 | 1 1 | 25 | | 0.700844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005779 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005167 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003362 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005779 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005167 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003362 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003318 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004964 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003499 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003318 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004964 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003499 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005330 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003624 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009213 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004010 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004368 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007125 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.009213 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003781 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004010 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003567 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004368 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005330 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003624 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011395 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006847 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003267 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006383 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003568 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003648 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003635 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003746 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003336 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007009 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003223 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003672 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.008600 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012621 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.004946 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003409 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003488 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003791 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005468 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003437 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011422 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005284 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005005 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003971 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003267 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006383 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003568 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011395 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006847 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003223 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003648 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003635 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003746 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003336 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007009 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003672 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011422 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.004946 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003409 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003437 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003488 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005284 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005005 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.008600 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012621 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003791 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005468 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003971 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005664 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005584 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003779 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005738 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003822 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006999 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004776 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003384 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003153 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004276 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.007480 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006127 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003688 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.009102 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003491 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003964 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003510 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005664 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005584 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003779 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.009102 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003384 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003153 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007480 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006127 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007125 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003781 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003567 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005738 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003688 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006999 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004276 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003491 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003822 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004776 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003964 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.003149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1294 % / 0.9261 %
|
||
|
||
||T1||/||T2|| : 9.6822
|
||
|
||
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 | 41 | | 0.700673 |
|
||
| 7 2 | 1 1 | 25 | | -0.700673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037791 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8580 % / 95.0192 %
|
||
|
||
||T1||/||T2|| : 0.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | -0.099621 |
|
||
| 7 2 | 2 1 | 26 | | -0.099621 |
|
||
| 8 1 | 1 3 | 17 | | -0.130627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.665748 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.665748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.040609
|
||
|
||
|
||
Printed all double excitations greater than 0.195834
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.070406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076372 2.078198
|
||
2 0.108368 2.948847
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.108368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074770 2.034594
|
||
2 0.106682 2.902975
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074841 2.036526
|
||
2 0.106756 2.904987
|
||
|
||
Converged root to diff. -0.000074 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.104396967726387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.5336 %
|
||
|
||
||T1||/||T2|| : 12.5042
|
||
|
||
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 | 41 | | 0.699798 |
|
||
| 7 2 | 1 1 | 25 | | 0.699798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007044 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005906 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004064 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007044 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005906 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004064 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003566 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005328 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003733 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003566 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005328 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003733 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005567 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003701 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003858 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003586 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012203 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005872 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005835 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005478 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012203 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003228 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005872 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005835 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003858 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003586 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005567 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003701 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011393 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006883 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003298 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006432 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003608 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003683 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003463 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003802 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003346 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007122 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003266 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003822 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006205 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012890 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005379 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003661 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003525 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005472 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011398 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005292 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005039 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.004033 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003298 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006432 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003608 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011393 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006883 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003266 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003683 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003463 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003802 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003346 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007122 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003822 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011398 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005379 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003661 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003525 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005292 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005039 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006205 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012890 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005472 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.004033 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005698 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005621 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003804 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003316 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005682 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003889 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007046 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004833 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003200 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004184 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005229 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006151 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003615 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005586 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003465 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003997 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003471 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005698 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005621 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003804 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005586 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003200 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005229 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006151 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005478 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003316 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003228 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005682 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003615 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007046 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004184 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003465 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003889 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004833 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003997 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.003189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.9542 %
|
||
|
||
||T1||/||T2|| : 9.6127
|
||
|
||
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 | 41 | | 0.699725 |
|
||
| 7 2 | 1 1 | 25 | | -0.699725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.036525 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.036525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020694
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.074841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076193 2.073306
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.076193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076138 2.071832
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.135014850717937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1015 % / 0.5350 %
|
||
|
||
||T1||/||T2|| : 12.4950
|
||
|
||
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 | 41 | | 0.699750 |
|
||
| 7 2 | 1 1 | 25 | | 0.699750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007089 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005936 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004092 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007089 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005936 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004092 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003575 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005339 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003742 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003575 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005339 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003742 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005569 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003701 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003975 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003664 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012298 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005939 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005889 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005419 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012298 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003206 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005939 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005889 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003975 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003664 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005569 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003701 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011389 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006883 |
|
||
| 6 3 1 1 | 6 2 2 2 | 22 17 | (-) 13746 | 0.003298 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006433 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003608 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003684 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003459 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003803 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003345 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007125 |
|
||
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003268 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003824 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006116 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012884 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005395 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003665 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003526 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005471 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003466 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011394 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005291 |
|
||
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.005040 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.004035 |
|
||
| 7 2 1 1 | 14 2 1 2 | 14 17 | (-) 26506 | 0.003298 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006433 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003608 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011389 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006883 |
|
||
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003268 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003684 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003459 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003803 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003345 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007125 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003824 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011394 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005395 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003665 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003466 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003526 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005291 |
|
||
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.005040 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006116 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012884 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005471 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.004035 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005698 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005620 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003805 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003451 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005682 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003887 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007040 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004835 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | (-) 41505 | 0.003202 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004178 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005150 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006151 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003611 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005449 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003461 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003993 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003468 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005698 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005620 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003805 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005449 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | (-) 44177 | -0.003202 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005150 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006151 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005419 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003451 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003206 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005682 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003611 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007040 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004178 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003461 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003887 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004835 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003993 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199363
|
||
|
||
|
||
Printed all double excitations greater than 0.003191
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.5216260650
|
||
Total MP2 energy: -109.3031105417
|
||
Total CC2 energy: -109.3786277330
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5433602 | 14.78558 | 119253.787 | 89.23 |
|
||
| ^1Ag | 2 | 0.5611095 | 15.26856 | 123149.289 | 79.66 |
|
||
| ^1Ag | 3 | 0.6019087 | 16.37877 | 132103.697 | 62.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5096672 | 13.86875 | 111859.024 | 94.65 |
|
||
| ^3Ag | 2 | 0.5395645 | 14.68230 | 118420.718 | 95.96 |
|
||
| ^3Ag | 3 | 0.6155937 | 16.75116 | 135107.199 | 90.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4444944 | 12.09531 | 97555.237 | 72.55 |
|
||
| ^1B3u | 2 | 0.5835961 | 15.88046 | 128084.531 | 93.84 |
|
||
| ^1B3u | 3 | 0.6324648 | 17.21024 | 138809.983 | 89.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4022002 | 10.94443 | 88272.750 | 93.32 |
|
||
| ^3B3u | 2 | 0.5678001 | 15.45063 | 124617.718 | 98.01 |
|
||
| ^3B3u | 3 | 0.6183356 | 16.82577 | 135708.987 | 94.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4444947 | 12.09531 | 97555.301 | 72.55 |
|
||
| ^1B2u | 2 | 0.5835961 | 15.88046 | 128084.541 | 93.84 |
|
||
| ^1B2u | 3 | 0.6324652 | 17.21025 | 138810.059 | 89.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4021983 | 10.94437 | 88272.325 | 93.32 |
|
||
| ^3B2u | 2 | 0.5677999 | 15.45062 | 124617.680 | 98.01 |
|
||
| ^3B2u | 3 | 0.6183366 | 16.82579 | 135709.194 | 94.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6163370 | 16.77138 | 135270.330 | 60.77 |
|
||
| ^1B1g | 2 | 0.6248706 | 17.00359 | 137143.245 | 62.08 |
|
||
| ^1B1g | 3 | 0.7768449 | 21.13903 | 170497.752 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6218783 | 16.92217 | 136486.514 | 88.02 |
|
||
| ^3B1g | 2 | 0.6239697 | 16.97908 | 136945.529 | 85.87 |
|
||
| ^3B1g | 3 | 0.7773755 | 21.15346 | 170614.191 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3014490 | 8.20284 | 66160.402 | 96.35 |
|
||
| ^1B1u | 2 | 0.3430412 | 9.33463 | 75288.846 | 95.01 |
|
||
| ^1B1u | 3 | 0.4374251 | 11.90294 | 96003.706 | 92.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1743110 | 4.74324 | 38256.842 | 99.17 |
|
||
| ^3B1u | 2 | 0.2249862 | 6.12219 | 49378.761 | 99.13 |
|
||
| ^3B1u | 3 | 0.3220849 | 8.76438 | 70689.465 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2572788 | 7.00091 | 56466.178 | 93.10 |
|
||
| ^1B2g | 2 | 0.4052961 | 11.02867 | 88952.209 | 96.71 |
|
||
| ^1B2g | 3 | 0.6223641 | 16.93539 | 136593.139 | 79.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2235928 | 6.08427 | 49072.936 | 98.09 |
|
||
| ^3B2g | 2 | 0.3637680 | 9.89863 | 79837.856 | 99.05 |
|
||
| ^3B2g | 3 | 0.6156452 | 16.75256 | 135118.494 | 95.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2572788 | 7.00091 | 56466.178 | 93.10 |
|
||
| ^1B3g | 2 | 0.4052961 | 11.02867 | 88952.209 | 96.71 |
|
||
| ^1B3g | 3 | 0.6223641 | 16.93539 | 136593.139 | 79.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2235928 | 6.08427 | 49072.936 | 98.09 |
|
||
| ^3B3g | 2 | 0.3637680 | 9.89863 | 79837.856 | 99.05 |
|
||
| ^3B3g | 3 | 0.6156452 | 16.75256 | 135118.494 | 95.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2690706 | 7.32178 | 59054.163 | 96.97 |
|
||
| ^1Au | 2 | 0.3014491 | 8.20285 | 66160.438 | 96.35 |
|
||
| ^1Au | 3 | 0.7526036 | 20.47939 | 165177.394 | 90.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2249843 | 6.12213 | 49378.348 | 99.13 |
|
||
| ^3Au | 2 | 0.2656487 | 7.22867 | 58303.157 | 98.87 |
|
||
| ^3Au | 3 | 0.7509647 | 20.43479 | 164817.708 | 97.40 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8352674920
|
||
2 ^1Ag -108.8175182797
|
||
3 ^1Ag -108.7767189963
|
||
1 ^3Ag -108.8689605120
|
||
2 ^3Ag -108.8390632377
|
||
3 ^3Ag -108.7630340324
|
||
1 ^1B3u -108.9341333650
|
||
2 ^1B3u -108.7950316630
|
||
3 ^1B3u -108.7461629083
|
||
1 ^3B3u -108.9764274865
|
||
2 ^3B3u -108.8108276261
|
||
3 ^3B3u -108.7602920838
|
||
1 ^1B2u -108.9341330740
|
||
2 ^1B2u -108.7950316174
|
||
3 ^1B2u -108.7461625619
|
||
1 ^3B2u -108.9764294224
|
||
2 ^3B2u -108.8108278007
|
||
3 ^3B2u -108.7602911428
|
||
1 ^1B1g -108.7622907561
|
||
2 ^1B1g -108.7537571234
|
||
3 ^1B1g -108.6017828100
|
||
1 ^3B1g -108.7567494139
|
||
2 ^3B1g -108.7546579860
|
||
3 ^3B1g -108.6012522708
|
||
1 ^1B1u -109.0771787589
|
||
2 ^1B1u -109.0355865052
|
||
3 ^1B1u -108.9412026583
|
||
1 ^3B1u -109.2043167321
|
||
2 ^3B1u -109.1536415401
|
||
3 ^3B1u -109.0565428301
|
||
1 ^1B2g -109.1213488933
|
||
2 ^1B2g -108.9733316442
|
||
3 ^1B2g -108.7562635911
|
||
1 ^3B2g -109.1550349808
|
||
2 ^3B2g -109.0148596939
|
||
3 ^3B2g -108.7629825677
|
||
1 ^1B3g -109.1213488933
|
||
2 ^1B3g -108.9733316442
|
||
3 ^1B3g -108.7562635911
|
||
1 ^3B3g -109.1550349808
|
||
2 ^3B3g -109.0148596939
|
||
3 ^3B3g -108.7629825677
|
||
1 ^1Au -109.1095571665
|
||
2 ^1Au -109.0771785928
|
||
3 ^1Au -108.6260241436
|
||
1 ^3Au -109.1536434214
|
||
2 ^3Au -109.1129790021
|
||
3 ^3Au -108.6276629936
|
||
|
||
|
||
Total SCF energy: -108.5216260650
|
||
Total RSTAR energy: -109.3786277330
|
||
Total CCSD energy: -109.1356806751
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2194094 | 5.97043 | 48154.793 | 1.17 |
|
||
| ^1Ag | 2 | 0.2842021 | 7.73353 | 62375.148 | 0.04 |
|
||
| ^1Ag | 3 | 0.3462866 | 9.42294 | 76001.129 | 6.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3847997 | 10.47093 | 84453.774 | 6.15 |
|
||
| ^3Ag | 2 | 0.4101819 | 11.16162 | 90024.513 | 5.23 |
|
||
| ^3Ag | 3 | 0.5095204 | 13.86475 | 111826.797 | 96.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3290576 | 8.95411 | 72219.802 | 13.96 |
|
||
| ^1B3u | 2 | 0.3659307 | 9.95748 | 80312.499 | 0.04 |
|
||
| ^1B3u | 3 | 0.4181786 | 11.37922 | 91779.584 | 6.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2875743 | 7.82530 | 63115.265 | 2.25 |
|
||
| ^3B3u | 2 | 0.3434972 | 9.34703 | 75388.919 | 46.10 |
|
||
| ^3B3u | 3 | 0.3862088 | 10.50928 | 84763.039 | 57.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3290578 | 8.95412 | 72219.844 | 13.96 |
|
||
| ^1B2u | 2 | 0.3659307 | 9.95748 | 80312.501 | 0.04 |
|
||
| ^1B2u | 3 | 0.4181786 | 11.37922 | 91779.586 | 6.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2875743 | 7.82529 | 63115.265 | 2.25 |
|
||
| ^3B2u | 2 | 0.3434972 | 9.34703 | 75388.919 | 46.10 |
|
||
| ^3B2u | 3 | 0.3862088 | 10.50927 | 84763.024 | 57.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2842020 | 7.73353 | 62375.129 | 0.03 |
|
||
| ^1B1g | 2 | 0.3462863 | 9.42293 | 76001.062 | 3.95 |
|
||
| ^1B1g | 3 | 0.3616357 | 9.84061 | 79369.863 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2201263 | 5.98994 | 48312.134 | 0.23 |
|
||
| ^3B1g | 2 | 0.2811644 | 7.65087 | 61708.450 | 0.84 |
|
||
| ^3B1g | 3 | 0.3737390 | 10.16995 | 82026.223 | 8.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1725168 | 4.69442 | 37863.066 | 94.30 |
|
||
| ^1B1u | 2 | 0.2512109 | 6.83580 | 55134.419 | 94.73 |
|
||
| ^1B1u | 3 | 0.5265029 | 14.32687 | 115554.031 | 92.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0032037 | 0.08718 | 703.124 | 99.43 |
|
||
| ^3B1u | 2 | 0.0863602 | 2.34998 | 18953.883 | 99.28 |
|
||
| ^3B1u | 3 | 0.2280861 | 6.20654 | 50059.120 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1702560 | 4.63290 | 37366.863 | 94.60 |
|
||
| ^1B2g | 2 | 0.2821262 | 7.67704 | 61919.538 | 95.73 |
|
||
| ^1B2g | 3 | 0.5384913 | 14.65309 | 118185.168 | 56.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1243188 | 3.38289 | 27284.832 | 98.87 |
|
||
| ^3B2g | 2 | 0.2350257 | 6.39538 | 51582.188 | 99.03 |
|
||
| ^3B2g | 3 | 0.5515843 | 15.00937 | 121058.750 | 90.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1702560 | 4.63290 | 37366.863 | 94.60 |
|
||
| ^1B3g | 2 | 0.2821262 | 7.67704 | 61919.538 | 95.73 |
|
||
| ^1B3g | 3 | 0.5384913 | 14.65309 | 118185.168 | 56.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1243188 | 3.38289 | 27284.832 | 98.87 |
|
||
| ^3B3g | 2 | 0.2350257 | 6.39538 | 51582.188 | 99.03 |
|
||
| ^3B3g | 3 | 0.5515843 | 15.00937 | 121058.750 | 90.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1484947 | 4.04075 | 32590.822 | 96.09 |
|
||
| ^1Au | 2 | 0.1725172 | 4.69443 | 37863.145 | 94.30 |
|
||
| ^1Au | 3 | 0.6764026 | 18.40585 | 148453.207 | 80.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0863604 | 2.34999 | 18953.917 | 99.28 |
|
||
| ^3Au | 2 | 0.1281024 | 3.48584 | 28115.227 | 98.83 |
|
||
| ^3Au | 3 | 0.6800487 | 18.50507 | 149253.442 | 93.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9162712933
|
||
2 ^1Ag -108.8514785856
|
||
3 ^1Ag -108.7893940499
|
||
1 ^3Ag -108.7508809620
|
||
2 ^3Ag -108.7254988111
|
||
3 ^3Ag -108.6261602945
|
||
1 ^1B3u -108.8066230410
|
||
2 ^1B3u -108.7697499994
|
||
3 ^1B3u -108.7175021152
|
||
1 ^3B3u -108.8481063662
|
||
2 ^3B3u -108.7921834826
|
||
3 ^3B3u -108.7494718498
|
||
1 ^1B2u -108.8066228525
|
||
2 ^1B2u -108.7697499907
|
||
3 ^1B2u -108.7175021076
|
||
1 ^3B2u -108.8481063667
|
||
2 ^3B2u -108.7921834827
|
||
3 ^3B2u -108.7494719187
|
||
1 ^1B1g -108.8514786731
|
||
2 ^1B1g -108.7893943521
|
||
3 ^1B1g -108.7740449649
|
||
1 ^3B1g -108.9155543958
|
||
2 ^3B1g -108.8545162861
|
||
3 ^3B1g -108.7619416994
|
||
1 ^1B1u -108.9631638531
|
||
2 ^1B1u -108.8844697745
|
||
3 ^1B1u -108.6091777650
|
||
1 ^3B1u -109.1324770081
|
||
2 ^3B1u -109.0493204276
|
||
3 ^3B1u -108.9075945417
|
||
1 ^1B2g -108.9654247184
|
||
2 ^1B2g -108.8535544992
|
||
3 ^1B2g -108.5971894240
|
||
1 ^3B2g -109.0113618325
|
||
2 ^3B2g -108.9006549330
|
||
3 ^3B2g -108.5840964196
|
||
1 ^1B3g -108.9654247184
|
||
2 ^1B3g -108.8535544992
|
||
3 ^1B3g -108.5971894240
|
||
1 ^3B3g -109.0113618325
|
||
2 ^3B3g -108.9006549330
|
||
3 ^3B3g -108.5840964196
|
||
1 ^1Au -108.9871859629
|
||
2 ^1Au -108.9631634912
|
||
3 ^1Au -108.4592780891
|
||
1 ^3Au -109.0493202752
|
||
2 ^3Au -109.0075782725
|
||
3 ^3Au -108.4556319500
|
||
|
||
|
||
Total SCF energy: -108.5216260650
|
||
Total RSTAR energy: -109.1356806751
|
||
Total CC3 energy: -109.2111532751
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1575207 | 4.28636 | 34571.799 | 0.89 |
|
||
| ^1Ag | 2 | 0.2311906 | 6.29102 | 50740.469 | 0.04 |
|
||
| ^1Ag | 3 | 0.2795931 | 7.60812 | 61363.596 | 2.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1620658 | 4.41003 | 35569.328 | 0.25 |
|
||
| ^3Ag | 2 | 0.2926668 | 7.96387 | 64232.944 | 3.57 |
|
||
| ^3Ag | 3 | 0.3204982 | 8.72120 | 70341.226 | 1.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2497192 | 6.79521 | 54807.037 | 6.10 |
|
||
| ^1B3u | 2 | 0.2916943 | 7.93741 | 64019.494 | 0.03 |
|
||
| ^1B3u | 3 | 0.3365973 | 9.15928 | 73874.574 | 0.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2045718 | 5.56668 | 44898.327 | 2.00 |
|
||
| ^3B3u | 2 | 0.2623118 | 7.13787 | 57570.780 | 11.48 |
|
||
| ^3B3u | 3 | 0.2795660 | 7.60738 | 61357.649 | 0.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2497192 | 6.79521 | 54807.037 | 6.10 |
|
||
| ^1B2u | 2 | 0.2916943 | 7.93741 | 64019.494 | 0.03 |
|
||
| ^1B2u | 3 | 0.3365973 | 9.15928 | 73874.574 | 0.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2045719 | 5.56668 | 44898.332 | 2.00 |
|
||
| ^3B2u | 2 | 0.2623158 | 7.13798 | 57571.662 | 11.48 |
|
||
| ^3B2u | 3 | 0.3152964 | 8.57965 | 69199.555 | 2.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2311905 | 6.29101 | 50740.459 | 0.03 |
|
||
| ^1B1g | 2 | 0.2795893 | 7.60801 | 61362.748 | 1.25 |
|
||
| ^1B1g | 3 | 0.2933035 | 7.98120 | 64372.685 | 0.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1620641 | 4.40999 | 35568.949 | 0.25 |
|
||
| ^3B1g | 2 | 0.2134819 | 5.80914 | 46853.852 | 0.74 |
|
||
| ^3B1g | 3 | 0.3114899 | 8.47607 | 68364.130 | 2.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1332070 | 3.62475 | 29235.567 | 96.18 |
|
||
| ^1B1u | 2 | 0.1475549 | 4.01517 | 32384.550 | 96.47 |
|
||
| ^1B1u | 3 | 0.3650365 | 9.93315 | 80116.260 | 92.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0193315 | 0.52604 | 4242.776 | 99.35 |
|
||
| ^3B1u | 2 | 0.0761434 | 2.07197 | 16711.545 | 99.36 |
|
||
| ^3B1u | 3 | 0.2164508 | 5.88993 | 47505.461 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1479409 | 4.02568 | 32469.277 | 95.37 |
|
||
| ^1B2g | 2 | 0.2505655 | 6.81823 | 54992.762 | 96.17 |
|
||
| ^1B2g | 3 | 0.4734725 | 12.88384 | 103915.192 | 36.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1117431 | 3.04069 | 24524.783 | 98.93 |
|
||
| ^3B2g | 2 | 0.2155102 | 5.86433 | 47299.032 | 99.06 |
|
||
| ^3B2g | 3 | 0.4918408 | 13.38367 | 107946.571 | 22.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1479409 | 4.02568 | 32469.277 | 95.37 |
|
||
| ^1B3g | 2 | 0.2505655 | 6.81823 | 54992.762 | 96.17 |
|
||
| ^1B3g | 3 | 0.4734725 | 12.88384 | 103915.192 | 36.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1117431 | 3.04069 | 24524.783 | 98.93 |
|
||
| ^3B3g | 2 | 0.2155102 | 5.86433 | 47299.032 | 99.06 |
|
||
| ^3B3g | 3 | 0.4918408 | 13.38367 | 107946.571 | 22.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1126550 | 3.06550 | 24724.908 | 97.53 |
|
||
| ^1Au | 2 | 0.1332086 | 3.62479 | 29235.908 | 96.19 |
|
||
| ^1Au | 3 | 0.6200468 | 16.87233 | 136084.549 | 71.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0761384 | 2.07183 | 16710.452 | 99.36 |
|
||
| ^3Au | 2 | 0.1067563 | 2.90499 | 23430.301 | 98.93 |
|
||
| ^3Au | 3 | 0.5978449 | 16.26819 | 131211.790 | 4.12 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0536325652
|
||
2 ^1Ag -108.9799626874
|
||
3 ^1Ag -108.9315601563
|
||
1 ^3Ag -109.0490874884
|
||
2 ^3Ag -108.9184864432
|
||
3 ^3Ag -108.8906550660
|
||
1 ^1B3u -108.9614340371
|
||
2 ^1B3u -108.9194589952
|
||
3 ^1B3u -108.8745559484
|
||
1 ^3B3u -109.0065814432
|
||
2 ^3B3u -108.9488414982
|
||
3 ^3B3u -108.9315872520
|
||
1 ^1B2u -108.9614340371
|
||
2 ^1B2u -108.9194589952
|
||
3 ^1B2u -108.8745559484
|
||
1 ^3B2u -109.0065814216
|
||
2 ^3B2u -108.9488374817
|
||
3 ^3B2u -108.8958568996
|
||
1 ^1B1g -108.9799627318
|
||
2 ^1B1g -108.9315640215
|
||
3 ^1B1g -108.9178497382
|
||
1 ^3B1g -109.0490892192
|
||
2 ^3B1g -108.9976714175
|
||
3 ^3B1g -108.8996633775
|
||
1 ^1B1u -109.0779462292
|
||
2 ^1B1u -109.0635984069
|
||
3 ^1B1u -108.8461167316
|
||
1 ^3B1u -109.1918217638
|
||
2 ^3B1u -109.1350098734
|
||
3 ^3B1u -108.9947024682
|
||
1 ^1B2g -109.0632123638
|
||
2 ^1B2g -108.9605878141
|
||
3 ^1B2g -108.7376808176
|
||
1 ^3B2g -109.0994101394
|
||
2 ^3B2g -108.9956430255
|
||
3 ^3B2g -108.7193125053
|
||
1 ^1B3g -109.0632123638
|
||
2 ^1B3g -108.9605878141
|
||
3 ^1B3g -108.7376808176
|
||
1 ^3B3g -109.0994101394
|
||
2 ^3B3g -108.9956430255
|
||
3 ^3B3g -108.7193125053
|
||
1 ^1Au -109.0984983056
|
||
2 ^1Au -109.0779446751
|
||
3 ^1Au -108.5911064436
|
||
1 ^3Au -109.1350148507
|
||
2 ^3Au -109.1043969677
|
||
3 ^3Au -108.6133083631
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 148706.056 38607.600
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 00:39:18 2020
|
||
Host name : nazare121
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 41 hours 18 minutes 31 seconds
|
||
Total wall time used in DALTON: 10 hours 43 minutes 29 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 00:39:18 2020
|
||
Host name : nazare121
|