16272 lines
663 KiB
Plaintext
16272 lines
663 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) : Wed Oct 9 09:12:35 2019
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Host name : nazare024.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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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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.FREEZE
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2 0
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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-pVDZ
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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 2.900
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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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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-pVDZ"
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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 1.45000000 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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* Direct product table
|
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|
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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
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
|
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|
---------------
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|
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N _1 14.003074
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N _2 14.003074
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|
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Total mass: 28.006148 amu
|
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Natural abundance: 99.261 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4500000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
|
|||
|
|
|||
|
|
|||
|
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: 1.534614 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 1.534614
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 16.488899 0.000000 1.000000 0.000000
|
|||
|
IC 16.488899 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 30649.65 MHz ( 1.022362 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 16.896551724138 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N pz 11 - 12
|
|||
|
5 N pz 17 - 18
|
|||
|
6 N dxx 19 + 20
|
|||
|
7 N dyy 25 + 26
|
|||
|
8 N dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 N px 7 + 8
|
|||
|
10 N px 13 + 14
|
|||
|
11 N dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 N py 9 + 10
|
|||
|
13 N py 15 + 16
|
|||
|
14 N dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 N dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 N s 1 - 2
|
|||
|
17 N s 3 - 4
|
|||
|
18 N s 5 - 6
|
|||
|
19 N pz 11 + 12
|
|||
|
20 N pz 17 + 18
|
|||
|
21 N dxx 19 - 20
|
|||
|
22 N dyy 25 - 26
|
|||
|
23 N dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 N px 7 - 8
|
|||
|
25 N px 13 - 14
|
|||
|
26 N dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 N py 9 - 10
|
|||
|
28 N py 15 - 16
|
|||
|
29 N dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 N dxy 21 - 22
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.05 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-15.671134 -1.199885 -0.536145
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.584867
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.584867
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.672350 -0.862439 -0.335647
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.432533
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.432533
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:12:35 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-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 )
|
|||
|
@ 1 -108.536233306 1.54D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.014439
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.646367949 1.94D-01 -1.10D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.011905
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.649597213 5.65D-02 -3.23D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012999
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.649921351 1.12D-02 -3.24D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012478
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.649934455 1.98D-03 -1.31D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012547
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.649934912 2.53D-04 -4.57D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012529
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.649934919 2.81D-05 -7.13D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012529
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.649934919 1.82D-06 -8.56D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012529
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.649934919 1.56D-07 -2.56D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.649934919097 1.56D-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 -15.78984360 -1.21762291 -0.56545739 0.84442406 0.98835046
|
|||
|
1.90101452 2.11843749 3.68641424
|
|||
|
|
|||
|
2 B3u -0.47508243 0.91649001 1.70981119
|
|||
|
|
|||
|
3 B2u -0.47508243 0.91649001 1.70981119
|
|||
|
|
|||
|
4 B1g 1.90101452
|
|||
|
|
|||
|
5 B1u -15.78913843 -0.89366997 0.27574124 0.85408364 1.30538297
|
|||
|
2.08617747 3.03245704 4.05536896
|
|||
|
|
|||
|
6 B2g 0.00393724 0.99993332 2.50492513
|
|||
|
|
|||
|
7 B3g 0.00393724 0.99993332 2.50492513
|
|||
|
|
|||
|
8 Au 2.08617747
|
|||
|
|
|||
|
E(LUMO) : 0.00393724 au (symmetry 6)
|
|||
|
- E(HOMO) : -0.47508243 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.47901967 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.023 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.649934919097
|
|||
|
@ Nuclear repulsion: 16.896551724138
|
|||
|
@ Electronic energy: -125.546486643235
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000155728
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:12:35 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7070 0.0028 -0.0002 -0.3993 0.1158 0.0000 0.1395
|
|||
|
2 N :s 0.0003 0.6736 0.2046 -1.7122 0.4142 0.0000 0.6790
|
|||
|
3 N :s 0.0014 -0.0930 0.1065 2.2113 -0.3689 -0.0000 -0.5771
|
|||
|
4 N :pz -0.0015 -0.1607 0.6650 -0.2574 -0.9170 -0.0000 -0.5393
|
|||
|
5 N :pz 0.0010 0.0332 -0.0413 0.3180 1.1644 0.0000 0.5215
|
|||
|
6 N :dxx -0.0005 -0.0038 0.0026 -0.1021 -0.0116 -0.3480 0.1916
|
|||
|
7 N :dyy -0.0005 -0.0038 0.0026 -0.1021 -0.0116 0.3480 0.1916
|
|||
|
8 N :dzz -0.0005 0.0143 -0.0223 -0.1487 0.1426 0.0000 -0.3457
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.1903
|
|||
|
2 N :s 2.0913
|
|||
|
3 N :s -0.2450
|
|||
|
4 N :pz 0.0141
|
|||
|
5 N :pz -0.0578
|
|||
|
6 N :dxx -0.5703
|
|||
|
7 N :dyy -0.5703
|
|||
|
8 N :dzz -0.4574
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6043 -1.0621 0.0721
|
|||
|
2 N :px 0.0484 1.1206 0.0292
|
|||
|
3 N :dxz -0.0314 0.0283 0.6519
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6043 -1.0621 0.0721
|
|||
|
2 N :py 0.0484 1.1206 0.0292
|
|||
|
3 N :dyz -0.0314 0.0283 0.6519
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.6960
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7071 0.0107 0.0011 -0.0996 0.5926 -0.0000 -0.2851
|
|||
|
2 N :s -0.0000 0.7487 -0.3685 -0.4784 2.2977 -0.0000 -0.8093
|
|||
|
3 N :s -0.0001 -0.0048 -0.5262 0.0760 -4.5181 0.0000 2.6116
|
|||
|
4 N :pz -0.0011 0.1897 0.6616 -0.9555 -0.3303 0.0000 -0.2145
|
|||
|
5 N :pz 0.0015 -0.0297 0.5774 1.5642 1.7706 -0.0000 -1.2478
|
|||
|
6 N :dxx -0.0004 -0.0001 -0.0046 -0.0234 0.1123 -0.3594 -0.3585
|
|||
|
7 N :dyy -0.0004 -0.0001 -0.0046 -0.0234 0.1123 0.3594 -0.3585
|
|||
|
8 N :dzz -0.0002 -0.0059 0.0121 -0.0903 0.1263 -0.0000 0.5309
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.1191
|
|||
|
2 N :s 1.8756
|
|||
|
3 N :s 0.7962
|
|||
|
4 N :pz 0.1791
|
|||
|
5 N :pz -0.5028
|
|||
|
6 N :dxx -0.5760
|
|||
|
7 N :dyy -0.5760
|
|||
|
8 N :dzz -0.6649
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6635 -1.0447 0.0800
|
|||
|
2 N :px 0.1604 1.4382 -0.3061
|
|||
|
3 N :dxz 0.0101 0.0227 0.8062
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6635 -1.0447 0.0800
|
|||
|
2 N :py 0.1604 1.4382 -0.3061
|
|||
|
3 N :dyz 0.0101 0.0227 0.8062
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7188
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:12:35 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7898
|
|||
|
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7891
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.1499848449186487
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.1481224076114813
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.1746242680120389
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.1816864162360901
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.1818966076958475
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.1819658024169115
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.1819619045299277
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.1819627375174235
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -109.1819632896021659
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -109.1819631598580997
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -109.1819631855952935
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -109.1819631698266591
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -109.1819631685460052
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.181963168546
|
|||
|
Final 2-norm of the CC vector function: 1.95870012D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6499349191
|
|||
|
|
|||
|
Total MP2 energy: -109.1499848449
|
|||
|
|
|||
|
Total CC2 energy: -109.1819631685
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.977
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.531
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.573
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6734061685 18.3243139807
|
|||
|
2 0.8362637203 22.7558933935
|
|||
|
3 0.8708916771 23.6981680319
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.508557000034472
|
|||
|
@@ 1 2 -108.345699448260845
|
|||
|
@@ 1 3 -108.311071491405897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.1667 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.8333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.920159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.107652 |
|
|||
|
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.106410 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.182769 |
|
|||
|
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.106408 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.182738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.7502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.2498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.143098 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.411615 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.411628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.338996 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.584158 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.339006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124499
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 43.2298 %
|
|||
|
|
|||
|
Double Excitation Contribution : 56.7702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8726
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.460960 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.460962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.511937 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.511939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.131499
|
|||
|
|
|||
|
Printed all double excitations greater than 0.150692
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.573
|
|||
|
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 0.6153546857 16.7446527779
|
|||
|
2 0.8703458213 23.6833145399
|
|||
|
3 0.8784189905 23.9029966475
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.566608482850882
|
|||
|
@@ 1 2 -108.311617347208738
|
|||
|
@@ 1 3 -108.303544178058317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3333 % / 2.7299 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.968762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.053430 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.065329 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.083244 |
|
|||
|
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.053430 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.065329 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.083244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195895
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.6694 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 25.3491 % / 0.9816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.226146 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.572668 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.572668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.493333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171662
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.8173 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6067 % / 35.5761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3281
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.560729 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.560729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.583159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159771
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.120304
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.446
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.449
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4725928945 12.8599068262
|
|||
|
2 0.9439877060 25.6872121567
|
|||
|
3 1.0243815799 27.8748407496
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.709370274082133
|
|||
|
@@ 2 2 -108.237975462573814
|
|||
|
@@ 2 3 -108.157581588596301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.4779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.5221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.892530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.111193 |
|
|||
|
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.116903 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.247757 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.203418 |
|
|||
|
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.149428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.086075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.0064 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.9936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6873
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.811486 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.274826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.318897 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.292498 |
|
|||
|
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.117074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5752 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7844
|
|||
|
|
|||
|
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 | 5 | | -0.932341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.074107 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | 0.088151 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.080489 |
|
|||
|
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | 0.139786 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | 0.130335 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.155116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188229
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067601
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.449
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3963430647 10.7850434127
|
|||
|
2 0.9140796115 24.8733715083
|
|||
|
3 0.9983301118 27.1659442416
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.785620103839463
|
|||
|
@@ 2 2 -108.267883557000090
|
|||
|
@@ 2 3 -108.183633056708032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0824 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9894 % / 2.9282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9524
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.973703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.055801 |
|
|||
|
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.054970 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.071683 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.070779 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.091196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196043
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.6419 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.7437 % / 10.6144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4423
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.880645 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.205658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.238296 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.175851 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.176732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185086
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.1659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7428 % / 2.2452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6980
|
|||
|
|
|||
|
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 | 5 | | -0.973874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | -0.039018 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068013 |
|
|||
|
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | -0.052710 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | 0.052867 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | -0.057273 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.039175 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034572
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.788
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.446
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4725927610 12.8599031937
|
|||
|
2 0.9439876428 25.6872104387
|
|||
|
3 1.0243812871 27.8748327811
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.709370407572592
|
|||
|
@@ 3 2 -108.237975525710269
|
|||
|
@@ 3 3 -108.157581881432804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.4779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.5221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.892530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.149428 |
|
|||
|
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.116902 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.203417 |
|
|||
|
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.111194 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.247757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.086075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.0066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.9934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6873
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.811487 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.274827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.117073 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.292498 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.318895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5758 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7845
|
|||
|
|
|||
|
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 | 6 | | -0.932344 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.080487 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.074096 |
|
|||
|
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.130331 |
|
|||
|
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.139781 |
|
|||
|
| 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | 0.088157 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.155112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188229
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067600
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.743
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3963431331 10.7850452724
|
|||
|
2 0.9140805618 24.8733973651
|
|||
|
3 0.9983310865 27.1659707629
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.785620035495199
|
|||
|
@@ 3 2 -108.267882606777192
|
|||
|
@@ 3 3 -108.183632082066609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0824 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9894 % / 2.9282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9524
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.973703 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.054971 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.091197 |
|
|||
|
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.055801 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.071682 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.070779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196043
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.6422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.7437 % / 10.6141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4423
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.880642 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.205658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.176724 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.238299 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.175851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185086
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.1660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7430 % / 2.2450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6980
|
|||
|
|
|||
|
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 | 6 | | 0.973873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.068013 |
|
|||
|
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.057274 |
|
|||
|
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.052711 |
|
|||
|
| 5 6 3 2 | 4 1 1 1 | 11 13 | (-) 542 | 0.039018 |
|
|||
|
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.052867 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.039193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034572
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.669
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.672
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.600
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8708907262 23.6981421563
|
|||
|
2 0.8786064383 23.9080973626
|
|||
|
3 0.9580391120 26.0695703642
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.311072442317226
|
|||
|
@@ 4 2 -108.303356730222504
|
|||
|
@@ 4 3 -108.223924056567242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6981 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.3036 %
|
|||
|
|
|||
|
Double Excitation Contribution : 71.6964 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.372966 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.373008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.385480 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.443025 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.442982 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.385436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106402
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.6512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 72.3488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6182
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.368732 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.368675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.417811 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.417806 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.417879 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.417874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.105169
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0004
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.528519 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.464130 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.469400 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.533774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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 0.8775566484 23.8795311245
|
|||
|
2 0.8784183786 23.9029799972
|
|||
|
3 0.9580383287 26.0695490511
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.304406520185481
|
|||
|
@@ 4 2 -108.303544789946386
|
|||
|
@@ 4 3 -108.223924839810820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 60.1980 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5848 % / 39.2172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.544044 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.544066 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.258751 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.349577 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.349565 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.258741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.155175
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.8177 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6067 % / 35.5756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3281
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.560713 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.560749 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.268048 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.315129 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.315105 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.268031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.120304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0003 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.000681 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.001067 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.000675 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.001058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.562005 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.425628 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.428402 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.565208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000357
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2777103131 7.5568820276
|
|||
|
2 0.3772786613 10.2662746059
|
|||
|
3 0.5858893128 15.9428591964
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.904252855489574
|
|||
|
@@ 5 2 -108.804684507282701
|
|||
|
@@ 5 3 -108.596073855699757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4715 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2088
|
|||
|
|
|||
|
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 | 13 | | -0.695614 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.695614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037196 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.043149 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.043149 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037196 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.045760 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.045760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197455
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.625214 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.529052 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.529052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058452 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.063665 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.063665 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.037101 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5363 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.224076 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.811433 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.315287 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.315287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.108860 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.112285 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.112285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050848
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1531209914 4.1666341271
|
|||
|
2 0.2030135594 5.5242799651
|
|||
|
3 0.4015270309 10.9261063081
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.028842177162787
|
|||
|
@@ 5 2 -108.978949609129089
|
|||
|
@@ 5 3 -108.780436137661709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1666 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1961 % / 0.3543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4423
|
|||
|
|
|||
|
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 | 13 | | 0.697440 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.016591 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.016144 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.016591 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4213 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1467 % / 0.4321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1068
|
|||
|
|
|||
|
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 | 13 | | 0.700860 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.700860 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017005 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.018090 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.018090 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.017005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199420
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9261 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6361 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4563 % / 0.9077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.980088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045458 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045458 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037320 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198631
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023357
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2417823742 6.5792330793
|
|||
|
2 0.4854870042 13.2107734002
|
|||
|
3 0.7412545201 20.1705615437
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.940180794356181
|
|||
|
@@ 6 2 -108.696476164348212
|
|||
|
@@ 6 3 -108.440708648451164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2867 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0624
|
|||
|
|
|||
|
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 | 4 | | 0.964776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.088625 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.128994 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.048391 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194203
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6517 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.978118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.034667 |
|
|||
|
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.041806 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039625 |
|
|||
|
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.035679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197638
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.1931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.8069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.876157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093742 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.293439 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.199814 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181321
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084396
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2030709154 5.5258407009
|
|||
|
2 0.4347314151 11.8296435635
|
|||
|
3 0.7178887782 19.5347473643
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.978892253144323
|
|||
|
@@ 6 2 -108.747231753479241
|
|||
|
@@ 6 3 -108.464074390320349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4914 % / 1.0558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9769
|
|||
|
|
|||
|
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 | 4 | | 0.983732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.032654 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.029848 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041174 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.027632 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052605 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3508 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1472 % / 0.5021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.980474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017751 |
|
|||
|
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.017605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199350
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8233 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5392 % / 2.6375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.956794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.051957 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.049664 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.101174 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.049734 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196798
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035647
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2417823742 6.5792330793
|
|||
|
2 0.4854870042 13.2107734002
|
|||
|
3 0.7412545201 20.1705615437
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.940180794356195
|
|||
|
@@ 7 2 -108.696476164348212
|
|||
|
@@ 7 3 -108.440708648451164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2867 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0624
|
|||
|
|
|||
|
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 | 4 | | 0.964776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.088625 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107253 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.048391 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.128994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194203
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6517 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.978118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.034667 |
|
|||
|
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.035679 |
|
|||
|
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.041806 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197638
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.1931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.8069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.876157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093742 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.199814 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.293439 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181321
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084396
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2030709154 5.5258407009
|
|||
|
2 0.4347314151 11.8296435635
|
|||
|
3 0.7178887782 19.5347473643
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.978892253144323
|
|||
|
@@ 7 2 -108.747231753479241
|
|||
|
@@ 7 3 -108.464074390320349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4914 % / 1.0558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9769
|
|||
|
|
|||
|
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 | 4 | | 0.983732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.032654 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.029848 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041274 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052605 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.027632 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3508 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1472 % / 0.5021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.980474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.017605 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199350
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8233 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5392 % / 2.6375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.956794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.051957 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.049734 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.101174 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.049664 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196798
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035647
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.220
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2479613665 6.7473720119
|
|||
|
2 0.2777102257 7.5568796496
|
|||
|
3 1.1236615286 30.5763855760
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.934001802088829
|
|||
|
@@ 8 2 -108.904252942879623
|
|||
|
@@ 8 3 -108.058301639969542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0269 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.697056 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.697055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.036970 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.035521 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.035522 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.036970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198017
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4715 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2088
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.695614 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034405 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.039734 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.039734 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.034405 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.045760 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.045760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197455
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8582
|
|||
|
|
|||
|
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 | 7 | | 0.664277 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.664252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.113759 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.132649 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.132645 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.113764 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.070944 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.070945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066049
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.220
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2030055004 5.5240606680
|
|||
|
2 0.2425715841 6.6007085743
|
|||
|
3 1.1171554567 30.3993463534
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.978957668150116
|
|||
|
@@ 8 2 -108.939391584409790
|
|||
|
@@ 8 3 -108.064807711886033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4209 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1468 % / 0.4323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1032
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.700859 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.700859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.016235 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.018875 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.018875 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.016235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199420
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015219
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2180 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1755 % / 0.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2642
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | -0.701197 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.701197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021249 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021249 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.022633 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.022633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199217
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5536 % / 2.3133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8207
|
|||
|
|
|||
|
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 | 7 | | 0.692425 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.692425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.051440 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.061121 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.061121 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.051440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197112
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033864
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.1819631685460052
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -108.9786524467866542
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -109.0547593072771946
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -109.0614428702963039
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -109.0697653583181364
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -109.0718730534203758
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -109.0724154125213232
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -109.0725945908230869
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -109.0726210557083391
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -109.0726130739762425
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -109.0726162191709534
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -109.0726124161593162
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -109.0726128287150942
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -109.0726123894250605
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -109.0726122249032812
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -109.0726120958272958
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -109.0726120817555227
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -109.0726120799085237
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -109.072612079909
|
|||
|
Final 2-norm of the CC vector function: 1.63298732D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6499349191
|
|||
|
|
|||
|
Total RSTAR energy: -109.1819631685
|
|||
|
|
|||
|
Total CCSD energy: -109.0726120799
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
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 0.2970258023 8.0824832271
|
|||
|
2 0.3639112532 9.9025289299
|
|||
|
3 0.4406319301 11.9902047449
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.775586277591643
|
|||
|
@@ 1 2 -108.708700826679518
|
|||
|
@@ 1 3 -108.631980149815902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.046305 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.046305 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.027538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.397460 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.397460 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.763770 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9510
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014763
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285321 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570638 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285318 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285318 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570636 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0872 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9128 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.020121 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.020121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.694639 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.694636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005905
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199913
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
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
|
|||
|
2 6.27016748D-01 4.66178497D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
3 6.27016748D-01-4.66178497D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.57403176
|
|||
|
2 0.62701675
|
|||
|
3 0.62701675
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
2 0.00466178
|
|||
|
3 -0.00466178
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2957929114 8.0489345589
|
|||
|
2 0.4866916604 13.2435537627
|
|||
|
3 0.4939739330 13.4417144794
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.776819168499500
|
|||
|
@@ 1 2 -108.585920419515119
|
|||
|
@@ 1 3 -108.578638146950453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0448 % / 99.8618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0306
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.021160 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.021160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.985212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006113
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.3990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.6552 % / 84.9458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1876
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.126513 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.126513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.224686 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.224686 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.872128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9453
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.3273 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 76.5556 % / 18.1172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.080324 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.080324 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.195733 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.229951 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.284299 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.229951 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.284299 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.805349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194600
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.3803580186 10.3500681811
|
|||
|
2 0.4901118101 13.3366207699
|
|||
|
3 0.5215602945 14.1923775622
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.692254061321179
|
|||
|
@@ 2 2 -108.582500269829524
|
|||
|
@@ 2 3 -108.551051785412966
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.2492 %
|
|||
|
|
|||
|
Double Excitation Contribution : 72.7508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.514110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.645341 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.189631 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.104402
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3366 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.0389 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.9611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4849
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.432426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.730701 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.411045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9433
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 51.6108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 48.3892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.713425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.224067 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.365690 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.146144 |
|
|||
|
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.200152 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.349641 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.162194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.143681
|
|||
|
|
|||
|
Printed all double excitations greater than 0.139125
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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 0.3631607977 9.8821079964
|
|||
|
2 0.3722433335 10.1292563681
|
|||
|
3 0.4342284383 11.8159568705
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.709451282200931
|
|||
|
@@ 2 2 -108.700368746385180
|
|||
|
@@ 2 3 -108.638383641570286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4135 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.7540 % / 89.8325 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.095425 |
|
|||
|
| 2 1 | 2 2 | 4 | | -0.024015 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.059818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.620275 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.288480 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.678692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023778
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.8501 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.5551 % / 12.5947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.908605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.245580 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.183527 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.225214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.2215 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 25.5461 % / 26.2324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.688952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.497873 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.383305 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.289267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.138883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143915
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.3803580186 10.3500681809
|
|||
|
2 0.4901118101 13.3366207694
|
|||
|
3 0.5215602947 14.1923775685
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.692254061330658
|
|||
|
@@ 3 2 -108.582500269848126
|
|||
|
@@ 3 3 -108.551051785179425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.2492 %
|
|||
|
|
|||
|
Double Excitation Contribution : 72.7508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.514110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189631 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.645341 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.104402
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3366 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.0389 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.9611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4849
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.432426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.411032 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.730714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9433
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 51.6108 %
|
|||
|
|
|||
|
Double Excitation Contribution : 48.3892 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.713425 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.200151 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.146125 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.365672 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.224063 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.162212 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.349659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.143681
|
|||
|
|
|||
|
Printed all double excitations greater than 0.139125
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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 0.3631607973 9.8821079862
|
|||
|
2 0.3722433339 10.1292563780
|
|||
|
3 0.4342284397 11.8159569073
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.709451282576381
|
|||
|
@@ 3 2 -108.700368746022534
|
|||
|
@@ 3 3 -108.638383640217114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4135 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.7540 % / 89.8325 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.095425 |
|
|||
|
| 3 1 | 2 2 | 4 | | 0.024015 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.059819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.620284 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.288480 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.678683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023779
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.8501 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.5551 % / 12.5947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.908605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.225210 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.245583 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.183527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080374
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.2215 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 25.5461 % / 26.2324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.688952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.383282 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.497873 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.289290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.138883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143915
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
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 0.3639110836 9.9025243144
|
|||
|
2 0.4406319366 11.9902049216
|
|||
|
3 0.4453702735 12.1191416267
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.708700996296031
|
|||
|
@@ 4 2 -108.631980143325052
|
|||
|
@@ 4 3 -108.627241806453569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495505 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495505 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495508 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0440 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9560 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.014303 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.014303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.467295 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.521057 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.521057 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.467295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004198
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1301
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.088309 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.088308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.213527 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.488168 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.436488 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.436488 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025794
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198330
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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 0.2957929499 8.0489356053
|
|||
|
2 0.3559164252 9.6849785935
|
|||
|
3 0.4649733299 12.6525679284
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.776819130045268
|
|||
|
@@ 4 2 -108.716695654679668
|
|||
|
@@ 4 3 -108.607638749969325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0448 % / 99.8618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0306
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.021159 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.021159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491446 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493767 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493767 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006113
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3205 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1057 % / 99.5738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.039451 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.039451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.487206 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.496176 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496177 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011322
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.8914 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.2244 % / 87.8842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.134538 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.134537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.336238 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.414553 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.412732 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.412731 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.414557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9131
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196070
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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 0.2154197030 5.8618683060
|
|||
|
2 0.3435288496 9.3478955144
|
|||
|
3 0.6470797000 17.6079343305
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.857192376863352
|
|||
|
@@ 5 2 -108.729083230280580
|
|||
|
@@ 5 3 -108.425532379934623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8191 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7873
|
|||
|
|
|||
|
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 | 13 | | -0.688976 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.688976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.078074 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.078074 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.042730 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063169 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.042730 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.063169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.671114 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.495100 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.495100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.065762 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.049179 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045402 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045402 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.049179 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.051341 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.051341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195871
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.289557 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.692134 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.379891 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.379891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.111915 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104098 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104098 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062197 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.108140 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062197 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.108140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190673
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060364
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
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 0.0603516630 1.6422522891
|
|||
|
2 0.1347014789 3.6654136956
|
|||
|
3 0.3612199780 9.8292956053
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.012260416926509
|
|||
|
@@ 5 2 -108.937910601023489
|
|||
|
@@ 5 3 -108.711392101923408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.6423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5102 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1387 % / 0.3511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2541
|
|||
|
|
|||
|
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 | 13 | | 0.697086 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.006246 |
|
|||
|
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.003580 |
|
|||
|
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003156 |
|
|||
|
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003156 |
|
|||
|
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.006246 |
|
|||
|
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003580 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007373 |
|
|||
|
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007373 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.008560 |
|
|||
|
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004640 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.008560 |
|
|||
|
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004640 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004478 |
|
|||
|
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004070 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005648 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005380 |
|
|||
|
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003776 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.006547 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005312 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004183 |
|
|||
|
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003946 |
|
|||
|
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003432 |
|
|||
|
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003776 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010612 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005312 |
|
|||
|
| 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003247 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005653 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.006547 |
|
|||
|
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.004994 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004478 |
|
|||
|
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.004070 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005648 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005380 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010880 |
|
|||
|
| 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003247 |
|
|||
|
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003525 |
|
|||
|
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.004994 |
|
|||
|
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005932 |
|
|||
|
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005932 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004183 |
|
|||
|
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003946 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003432 |
|
|||
|
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003200 |
|
|||
|
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007484 |
|
|||
|
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003657 |
|
|||
|
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004831 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002941 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004831 |
|
|||
|
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011256 |
|
|||
|
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006194 |
|
|||
|
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011256 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004239 |
|
|||
|
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003308 |
|
|||
|
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002939 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003310 |
|
|||
|
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005129 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003767 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007560 |
|
|||
|
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006504 |
|
|||
|
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003084 |
|
|||
|
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005704 |
|
|||
|
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012093 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013739 |
|
|||
|
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002982 |
|
|||
|
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004390 |
|
|||
|
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012093 |
|
|||
|
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003084 |
|
|||
|
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003144 |
|
|||
|
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007919 |
|
|||
|
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003019 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004275 |
|
|||
|
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003200 |
|
|||
|
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007484 |
|
|||
|
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011256 |
|
|||
|
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004831 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.002941 |
|
|||
|
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003657 |
|
|||
|
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011256 |
|
|||
|
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006194 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004239 |
|
|||
|
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003308 |
|
|||
|
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002939 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004831 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003310 |
|
|||
|
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005129 |
|
|||
|
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003767 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007560 |
|
|||
|
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005704 |
|
|||
|
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006504 |
|
|||
|
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012093 |
|
|||
|
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003084 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013739 |
|
|||
|
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002982 |
|
|||
|
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012093 |
|
|||
|
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003084 |
|
|||
|
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007919 |
|
|||
|
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004390 |
|
|||
|
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003144 |
|
|||
|
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003019 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004275 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010612 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005653 |
|
|||
|
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003525 |
|
|||
|
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010880 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0737 % / 0.4996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1684
|
|||
|
|
|||
|
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 | 13 | | 0.700764 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.700764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.021705 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.021705 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1644 % / 0.9280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.977260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036880 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036880 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198905
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020904
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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 0.2091659271 5.6916944052
|
|||
|
2 0.4208732594 11.4525439662
|
|||
|
3 0.6222306966 16.9317585528
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.863446152834655
|
|||
|
@@ 6 2 -108.651738820472957
|
|||
|
@@ 6 3 -108.450381383294570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1391
|
|||
|
|
|||
|
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 | 4 | | 0.966727 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073496 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.133282 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.075440 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194407
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1073 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.967729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044959 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071852 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.049781 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.043102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196069
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.4918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.5082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.677113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.531018 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.188768 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.367224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140701
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142138
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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 0.1626564646 4.4261075523
|
|||
|
2 0.3679329420 10.0119646485
|
|||
|
3 0.6289161774 17.1136797400
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.909955615315965
|
|||
|
@@ 6 2 -108.704679137898353
|
|||
|
@@ 6 3 -108.443695902473493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4261 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1607 % / 0.9664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3660
|
|||
|
|
|||
|
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 | 4 | | 0.986560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021839 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031013 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.027296 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198870
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1443 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0929 % / 0.7628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.979421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021109 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027809 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.018913 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018609 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199142
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018501
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.8126 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1892 % / 29.9983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.807454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.269998 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.138290 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.425732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164697
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113468
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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 0.2091659271 5.6916944052
|
|||
|
2 0.4208732594 11.4525439662
|
|||
|
3 0.6222306966 16.9317585528
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.863446152834655
|
|||
|
@@ 7 2 -108.651738820472957
|
|||
|
@@ 7 3 -108.450381383294570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1391
|
|||
|
|
|||
|
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 | 4 | | 0.966727 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073496 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.075440 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.133282 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194407
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1073 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9688
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.967729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044959 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071852 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.049781 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.043102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196069
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.4918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.5082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.677113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.188768 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.531018 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.367224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140701
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142138
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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 0.1626564646 4.4261075523
|
|||
|
2 0.3679329420 10.0119646485
|
|||
|
3 0.6289161774 17.1136797400
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.909955615315965
|
|||
|
@@ 7 2 -108.704679137898353
|
|||
|
@@ 7 3 -108.443695902473493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4261 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1607 % / 0.9664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3660
|
|||
|
|
|||
|
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 | 4 | | 0.986560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021839 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045223 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.027296 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031013 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198870
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1443 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0929 % / 0.7628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.979421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021109 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027809 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.018913 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018609 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.021354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199142
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018501
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.8126 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1892 % / 29.9983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.807454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.138290 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.269998 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.425732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164697
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113468
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
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 0.1932081440 5.2574610395
|
|||
|
2 0.2154197271 5.8618689599
|
|||
|
3 0.9304394740 25.3185460098
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.879403935886671
|
|||
|
@@ 8 2 -108.857192352831007
|
|||
|
@@ 8 3 -108.142172605957100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.694140 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.694140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038707 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.036138 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.036138 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.038707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197311
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8189 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.688976 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.688976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.045189 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.045189 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.042757 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.063165 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.042757 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.063165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5409 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4591 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0737
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.018808 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.018800 |
|
|||
|
| 8 1 | 1 2 | 2 | | 0.067142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.650769 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9234
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199458
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
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 0.1347008122 3.6653955534
|
|||
|
2 0.1734056038 4.7186065097
|
|||
|
3 0.7251411812 19.7320952894
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.937911267737590
|
|||
|
@@ 8 2 -108.899206476090242
|
|||
|
@@ 8 3 -108.347470898661484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0737 % / 0.4997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.700764 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.700764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016345 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015145
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7186 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0201 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0891 % / 0.8908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | -0.700149 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.700149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.020487 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020487 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020911 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.031237 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020911 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.031237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199018
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7321 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4752 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4271 % / 98.0977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.042284 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.112229 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.687798 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.687798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024292
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198519
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.0726120799085237
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -109.1208931107162954
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -109.1063963050073511
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -109.1080379614283800
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -109.1088913264921416
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -109.1092715283556487
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -109.1095205496770575
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -109.1096199616879971
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -109.1096323658106968
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -109.1096327253548708
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -109.1096324738450249
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -109.1096327913032269
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -109.1096327492436302
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -109.1096328156636730
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -109.1096328338653763
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -109.1096328468000678
|
|||
|
Iter. 16: Coupled cluster CC3 energy : -109.1096328565203919
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -109.109632856520
|
|||
|
Final 2-norm of the CC vector function: 2.02223302D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6499349191
|
|||
|
|
|||
|
Total RSTAR energy: -109.0726120799
|
|||
|
|
|||
|
Total CC3 energy: -109.1096328565
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
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= 0.440632
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2411975509 6.5633192283
|
|||
|
2 0.3181927819 8.6584660422
|
|||
|
3 0.3774976498 10.2722335876
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.868435305609324
|
|||
|
@@ 1 2 -108.791440074579924
|
|||
|
@@ 1 3 -108.732135206699709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3999 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0634
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.041420 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.041420 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.012773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398551 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398551 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9468
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012648
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285201 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570398 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285201 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285200 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570397 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1838 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.028343 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.008594 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.028343 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.008594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.280555 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.280555 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.600011 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.600011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9377
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199816
|
|||
|
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= 0.377498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242883 6.609171
|
|||
|
2 0.319697 8.699391
|
|||
|
3 0.379711 10.332450
|
|||
|
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= 0.379711
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242825 6.607614
|
|||
|
2 0.319645 8.697982
|
|||
|
3 0.379636 10.330429
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.729996554991899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4048 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.041636 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.041636 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.013247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398606 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398606 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012725
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285207 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570401 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285207 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285203 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570392 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0428
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.028292 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.028292 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.277411 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.277412 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.603337 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.603337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9400
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199817
|
|||
|
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= 0.319645
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244381 6.649941
|
|||
|
2 0.321020 8.735393
|
|||
|
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= 0.321020
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244347 6.649011
|
|||
|
2 0.320989 8.734550
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.788644036701868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.041822 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.041822 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.013714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398664 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398664 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012794
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7346 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285211 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570404 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285211 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285206 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570394 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244347
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246228 6.700215
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.246228
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246200 6.699450
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.863432589602098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4144 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5856 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0645
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.042038 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.042038 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.014242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398735 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398735 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9470
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012875
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199585
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
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= 0.493974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2423917284 6.5958144502
|
|||
|
2 0.4180103487 11.3746402034
|
|||
|
3 0.4213198012 11.4646949864
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.867241128141558
|
|||
|
@@ 1 2 -108.691622507777183
|
|||
|
@@ 1 3 -108.688313055295680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0448 % / 99.8609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.021379 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.021379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.3962 % / 86.1244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1225
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.082104 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.024986 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.082104 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.024986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.235117 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.235117 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024326
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.1238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 76.1636 % / 20.7126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.035538 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.035538 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.165745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.240787 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.300414 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.240787 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.300414 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.795557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196851
|
|||
|
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= 0.421320
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244351 6.649122
|
|||
|
2 0.420580 11.444574
|
|||
|
3 0.424096 11.540248
|
|||
|
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= 0.424096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244277 6.647124
|
|||
|
2 0.420485 11.441973
|
|||
|
3 0.423993 11.537443
|
|||
|
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= 0.423993
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244280 6.647198
|
|||
|
2 0.420488 11.442065
|
|||
|
3 0.423997 11.537542
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.685635967717488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0448 % / 99.8610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.021380 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.021380 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5343 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.3668 % / 86.0989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1248
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.083707 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.025152 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.083707 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.025152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.234722 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.234722 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024773
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.1822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 76.1429 % / 20.6749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.036924 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.036924 |
|
|||
|
| 5 5 | 1 1 | 15 | | 0.166836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.240595 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.300206 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.240595 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.300206 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.795582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035678
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196792
|
|||
|
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= 0.420488
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244373 6.649719
|
|||
|
2 0.420609 11.445348
|
|||
|
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= 0.420609
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244370 6.649633
|
|||
|
2 0.420605 11.445241
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.689027965529306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0943 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0448 % / 99.8609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.021383 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.021383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5362 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.3673 % / 86.0965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.083762 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.025159 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.083762 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.025159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.234725 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.234725 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198458
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248736 6.768445
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.248736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248633 6.765651
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.248633
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248636 6.765717
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.860997326742179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0447 % / 99.8611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.021373 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.021373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 0.521560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3093939948 8.4190388645
|
|||
|
2 0.4186476254 11.3919813839
|
|||
|
3 0.4898829053 13.3303919540
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.800238861730634
|
|||
|
@@ 2 2 -108.690985231100058
|
|||
|
@@ 2 3 -108.619749951219760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.7513 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.2487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.335054 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.693064 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213193 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.068560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.154905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.399193 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.830226 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.263410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.5886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 36.4114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.791360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.289398 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.248757 |
|
|||
|
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.238783 |
|
|||
|
| 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.158109 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.123008 |
|
|||
|
| 7 5 2 3 | 2 2 1 1 | 4 9 | 772 | 0.130791 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.183666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159485
|
|||
|
|
|||
|
Printed all double excitations greater than 0.120684
|
|||
|
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= 0.489883
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310700 8.454589
|
|||
|
2 0.419934 11.426999
|
|||
|
3 0.490428 13.345215
|
|||
|
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= 0.490428
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310676 8.453916
|
|||
|
2 0.419913 11.426413
|
|||
|
3 0.490426 13.345162
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.619207170863092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.9044 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.0956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.337281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.692642 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212870 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.560853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069006
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6305 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.157284 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.397570 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.830066 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.264660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032437
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.7905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 36.2095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.792673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.288871 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.243732 |
|
|||
|
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.238470 |
|
|||
|
| 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.157965 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.123185 |
|
|||
|
| 7 5 2 3 | 2 2 1 1 | 4 9 | 772 | 0.131113 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.184242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159738
|
|||
|
|
|||
|
Printed all double excitations greater than 0.120349
|
|||
|
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= 0.419913
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313445 8.529261
|
|||
|
2 0.422651 11.500919
|
|||
|
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= 0.422651
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313342 8.526462
|
|||
|
2 0.422549 11.498130
|
|||
|
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= 0.422549
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313346 8.526573
|
|||
|
2 0.422552 11.498234
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.687080522034179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.2289 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.7711 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3733
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.341956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.691754 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212250 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.559464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069940
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.7967 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.2033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1696
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.162412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.394119 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.829669 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.267341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033446
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197184
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.313346
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317297 8.634104
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.317297
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317162 8.630421
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.317162
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317167 8.630552
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.792465885287655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.7032 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.2968 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.348673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.690487 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211395 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.557353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186866
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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= 0.434228
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2858669515 7.7788354503
|
|||
|
2 0.3190187409 8.6809415281
|
|||
|
3 0.3894488343 10.5974418589
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.823765905016984
|
|||
|
@@ 2 2 -108.790614115646321
|
|||
|
@@ 2 3 -108.720184022268995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.3140 % / 89.4270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.085293 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.118724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624463 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280452 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 37.0245 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 22.3146 % / 40.6609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.603946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191347 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.466447 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.509777 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.302776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.121696
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.158714
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.3634 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.1072 % / 53.5294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8573
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.644780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.358687 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.196618 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.166541 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.590860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.130174
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.151838
|
|||
|
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= 0.389449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287649 7.827333
|
|||
|
2 0.320923 8.732762
|
|||
|
3 0.347614 9.459060
|
|||
|
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= 0.347614
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.289251 7.870930
|
|||
|
2 0.322621 8.778966
|
|||
|
3 0.349213 9.502574
|
|||
|
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= 0.349213
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.289190 7.869266
|
|||
|
2 0.322579 8.777815
|
|||
|
3 0.349153 9.500939
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.760479755855428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.2984 % / 89.5509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.085883 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.113626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624749 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280233 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9294 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 21.5145 % / 39.5561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.619298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192872 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.457944 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.502969 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.295203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1138 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1043 % / 99.7819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0337
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | -0.023851 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.023851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494163 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494163 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494162 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006746
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199886
|
|||
|
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= 0.322579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.290183 7.896292
|
|||
|
2 0.323599 8.805571
|
|||
|
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= 0.323599
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.290145 7.895253
|
|||
|
2 0.323573 8.804862
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.786060136251749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1190 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.2996 % / 89.5814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.086049 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.112095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624889 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280267 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.4726 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 21.2872 % / 39.2403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.623604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.193328 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.455498 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.500976 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.293037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.125654
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155599
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.290145
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291361 7.928334
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.291361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291317 7.927131
|
|||
|
|
|||
|
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.818316156860575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0858 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.3005 % / 89.6137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.086255 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.110440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624996 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280302 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028885
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197903
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 0.521560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3093941509 8.4190431130
|
|||
|
2 0.3724742847 10.1355408682
|
|||
|
3 0.4186475195 11.3919785025
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.800238705599270
|
|||
|
@@ 3 2 -108.737158571861229
|
|||
|
@@ 3 3 -108.690985336989016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.7514 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.2486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3649
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.335055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213193 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.693065 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.068561
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.009119 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.009120 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493644 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493638 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493642 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5553 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4447 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.154912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.399194 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.263406 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.830226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031971
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197428
|
|||
|
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= 0.418648
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313493 8.530575
|
|||
|
2 0.376514 10.245454
|
|||
|
3 0.422699 11.502217
|
|||
|
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= 0.422699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313341 8.526438
|
|||
|
2 0.376361 10.241307
|
|||
|
3 0.422547 11.498089
|
|||
|
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= 0.422547
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313347 8.526603
|
|||
|
2 0.376367 10.241463
|
|||
|
3 0.422553 11.498242
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.687080229534430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.2311 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.7689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3733
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.341988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212254 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691743 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.559452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0167 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.009138 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.009138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493511 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493511 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493511 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002585
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.7997 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.2003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.162507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.394127 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.267359 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.829641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197180
|
|||
|
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= 0.376367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315059 8.573202
|
|||
|
2 0.378072 10.287869
|
|||
|
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= 0.378072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314995 8.571445
|
|||
|
2 0.378010 10.286181
|
|||
|
|
|||
|
Converged root to diff. 0.000062 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.731622639678775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.4338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.5662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.344872 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211878 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691142 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.558626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0167 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.009150 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.009150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493457 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493457 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493457 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002588
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199983
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.314995
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317233 8.632341
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.317233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317160 8.630350
|
|||
|
|
|||
|
Converged root to diff. 0.000073 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.792473303985233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.6978 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.3022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.348598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211413 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.690436 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.557440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071268
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186871
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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= 0.434228
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2858669503 7.7788354166
|
|||
|
2 0.3190187397 8.6809414965
|
|||
|
3 0.3894487217 10.5974387950
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.823765906254366
|
|||
|
@@ 3 2 -108.790614116808158
|
|||
|
@@ 3 3 -108.720184134867026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.3140 % / 89.4270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.085293 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.118724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624466 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280452 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 37.0245 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 22.3146 % / 40.6609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.603946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.509769 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.191355 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.466447 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.302784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.121696
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.158714
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.3634 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.1073 % / 53.5293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8573
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.644780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.166155 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.358298 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.196618 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.591247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.130174
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.151838
|
|||
|
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= 0.389449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287650 7.827343
|
|||
|
2 0.320923 8.732750
|
|||
|
3 0.347614 9.459059
|
|||
|
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= 0.347614
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.289251 7.870929
|
|||
|
2 0.322621 8.778965
|
|||
|
3 0.349213 9.502576
|
|||
|
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= 0.349213
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.289190 7.869265
|
|||
|
2 0.322579 8.777814
|
|||
|
3 0.349153 9.500940
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.760479712523988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.2984 % / 89.5509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.085883 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.113627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624748 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280232 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 21.5144 % / 39.5561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.619299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.502969 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192872 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.457942 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.295202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124787
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1138 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1043 % / 99.7819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0338
|
|||
|
|
|||
|
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 | 8 | | 0.023853 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.023852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.494163 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.494160 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494163 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.494162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006746
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199886
|
|||
|
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= 0.322579
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.290183 7.896292
|
|||
|
2 0.323599 8.805571
|
|||
|
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= 0.323599
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.290145 7.895253
|
|||
|
2 0.323573 8.804862
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.786060130078013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1190 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.2996 % / 89.5814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.086049 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.112095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624889 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280267 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029114
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.4725 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 21.2872 % / 39.2402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.623604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.500976 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.193327 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.455498 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.293037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.125654
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155599
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.290145
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291361 7.928334
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.291361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.291317 7.927131
|
|||
|
|
|||
|
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.818316156847061
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0858 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.3005 % / 89.6137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.086255 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.110440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624996 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280302 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028885
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197903
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
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= 0.445370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3180774991 8.6553290366
|
|||
|
2 0.3773261957 10.2675680834
|
|||
|
3 0.3923731311 10.6770160247
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.791555357420279
|
|||
|
@@ 4 2 -108.732306660831682
|
|||
|
@@ 4 3 -108.717259725394371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495357 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495359 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495359 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.020310 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.006161 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.020310 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.006161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.249460 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.630791 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.228510 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.228509 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.630792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006145
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8088 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.061063 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.061063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.270798 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.636988 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.636989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9446
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199190
|
|||
|
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= 0.392373
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319347 8.689872
|
|||
|
2 0.379200 10.318567
|
|||
|
3 0.393775 10.715166
|
|||
|
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= 0.393775
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319314 8.688970
|
|||
|
2 0.379152 10.317257
|
|||
|
3 0.393739 10.714181
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.715893949347318
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495358 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495360 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495360 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0939 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.020288 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.020288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.242678 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.630855 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.232301 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.232301 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.630855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8276 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1724 %
|
|||
|
|
|||
|
||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 3 | 1 1 | 5 | | 0.061793 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.061793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.269403 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.635894 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.635895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9428
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018195
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199171
|
|||
|
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= 0.379152
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319657 8.698301
|
|||
|
2 0.379654 10.330910
|
|||
|
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= 0.379654
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319645 8.697981
|
|||
|
2 0.379637 10.330447
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.729995920649785
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495359 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495361 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495361 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.020350 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.020350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.241200 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.631049 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.232573 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.232573 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.631049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006146
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319645
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.321018 8.735355
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.321018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.320987 8.734513
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.788645411836725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495361 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495363 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495363 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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= 0.464973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2431858421 6.6174233839
|
|||
|
2 0.2950765189 8.0294405261
|
|||
|
3 0.4025074684 10.9527853699
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.866447014415641
|
|||
|
@@ 4 2 -108.814556337659795
|
|||
|
@@ 4 3 -108.707125388124581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6174 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0943 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0448 % / 99.8609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.021386 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.021386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.495159 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489326 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489326 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.495159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006141
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1503 % / 99.5909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0509
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.035519 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.035519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507737 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.468918 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.468917 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.3015 % / 92.4217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1137
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.075958 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.024785 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.075958 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.024785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.623333 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.288376 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.385099 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.385099 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.288376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9296
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022599
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198719
|
|||
|
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= 0.402507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244842 6.662487
|
|||
|
2 0.297119 8.085020
|
|||
|
3 0.404814 11.015558
|
|||
|
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= 0.404814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244782 6.660849
|
|||
|
2 0.297046 8.083028
|
|||
|
3 0.404735 11.013392
|
|||
|
|
|||
|
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.704898122215425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0448 % / 99.8611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.021371 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.021371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.495105 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489391 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489391 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.495105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006137
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0830 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1477 % / 99.5921 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.035612 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.035612 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507090 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.469955 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.469955 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010201
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199740
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.4341 % / 92.2249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.077914 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.025187 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.077914 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.025187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.612635 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.294625 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.387225 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.387225 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.294625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9286
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023160
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198654
|
|||
|
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= 0.297046
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247484 6.734370
|
|||
|
2 0.300337 8.172597
|
|||
|
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= 0.300337
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.247404 6.732192
|
|||
|
2 0.300241 8.169981
|
|||
|
|
|||
|
Converged root to diff. 0.000096 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.809391579468269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0447 % / 99.8611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.021367 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.021367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494986 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489524 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489524 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2632 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1436 % / 99.5932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.035813 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.035813 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505992 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.471629 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.471629 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010260
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199737
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.247404
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248665 6.766517
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.248665
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.248635 6.765709
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.860997605842940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0447 % / 99.8611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.021379 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.021379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494876 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489641 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489641 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199906
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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= 0.647080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1695865346 4.6146843504
|
|||
|
2 0.2238778201 6.0920253779
|
|||
|
3 0.5337854837 14.5250418829
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.940046321897853
|
|||
|
@@ 5 2 -108.885755036454583
|
|||
|
@@ 5 3 -108.575847372812888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5454 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2865
|
|||
|
|
|||
|
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 | 13 | | -0.693312 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.693312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040210 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040210 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.049166 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.072495 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.049166 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.072495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.377351 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.635414 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.635414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.038438 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042037 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042037 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063691 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.869356 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.223740 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.223740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.126871 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.095423 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.095423 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.097811 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.097811 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191039
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059195
|
|||
|
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= 0.533785
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.176019 4.789734
|
|||
|
2 0.243401 6.623290
|
|||
|
3 0.542406 14.759611
|
|||
|
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= 0.542406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175575 4.777630
|
|||
|
2 0.242115 6.588272
|
|||
|
3 0.541796 14.743015
|
|||
|
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= 0.541796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175605 4.778459
|
|||
|
2 0.242200 6.590589
|
|||
|
3 0.541836 14.744101
|
|||
|
|
|||
|
Converged root to diff. -0.000040 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.567797088210057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5017 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2521
|
|||
|
|
|||
|
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 | 13 | | -0.693073 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.693073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040268 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.040150 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.040150 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040268 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048899 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.072138 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048899 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.072138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196471
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9148 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6047
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.412038 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.624259 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.624259 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.041900 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.043178 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.043178 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063494 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7441 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.857158 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.240996 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.240996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.126527 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.096404 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.096404 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.099430 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.099430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9514
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059460
|
|||
|
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= 0.242200
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.188032 5.116613
|
|||
|
2 0.274732 7.475847
|
|||
|
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= 0.274732
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186927 5.086534
|
|||
|
2 0.272112 7.404533
|
|||
|
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= 0.272112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.187017 5.089004
|
|||
|
2 0.272331 7.410501
|
|||
|
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= 0.272331
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.187010 5.088806
|
|||
|
2 0.272315 7.410063
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.837318043985974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1891
|
|||
|
|
|||
|
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 | 13 | | -0.692607 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.692607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040317 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045895 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.045895 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040317 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048251 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.071284 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048251 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.071284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7087 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.475448 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.600688 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.600688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.048235 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.045264 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.045264 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062487 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196681
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036284
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.187010
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189803 5.164792
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.189803
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189719 5.162522
|
|||
|
|
|||
|
Converged root to diff. 0.000083 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -108.919913666180904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3996 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1744
|
|||
|
|
|||
|
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 | 13 | | -0.692492 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.692492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040319 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.047255 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.047255 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040319 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048055 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.071043 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048055 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.071043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037950
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
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= 0.361220
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0632338061 1.7206793940
|
|||
|
2 0.1199381833 3.2636839882
|
|||
|
3 0.3526511392 9.5961256395
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.046399050377332
|
|||
|
@@ 5 2 -108.989694673182811
|
|||
|
@@ 5 3 -108.756981717368291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1260 % / 0.3955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8115
|
|||
|
|
|||
|
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 | 13 | | 0.698637 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.698637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016055 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199478
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0806 % / 0.4459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7456
|
|||
|
|
|||
|
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 | 13 | | 0.702148 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.702148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014972 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014972 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015919 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7679 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1651 % / 1.0669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.978024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039105 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039105 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.025061 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.022225 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.025061 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.022225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198764
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022200
|
|||
|
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= 0.352651
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.063300 1.722486
|
|||
|
2 0.120163 3.269801
|
|||
|
3 0.352744 9.598661
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.756888530582046
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 0.3955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8137
|
|||
|
|
|||
|
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 | 13 | | 0.698630 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.698630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016059 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199478
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0806 % / 0.4461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7435
|
|||
|
|
|||
|
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 | 13 | | 0.702143 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.702143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014968 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014968 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015909 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1651 % / 1.0667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.978019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039107 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039107 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.025060 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.022208 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.025060 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.022208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198764
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022197
|
|||
|
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= 0.120163
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.064779 1.762735
|
|||
|
2 0.125386 3.411939
|
|||
|
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= 0.125386
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.064753 1.762007
|
|||
|
2 0.125288 3.409250
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.984345215994622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4819 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1252 % / 0.3929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8565
|
|||
|
|
|||
|
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 | 13 | | 0.698447 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.698447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015872 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4700 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0793 % / 0.4508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6990
|
|||
|
|
|||
|
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 | 13 | | 0.702031 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.702031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014921 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014921 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015830 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014561
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.064753
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065082 1.770962
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.065082
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.065080 1.770919
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -109.044552792390618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.7709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1250 % / 0.3925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8649
|
|||
|
|
|||
|
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 | 13 | | 0.698408 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.698408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015837 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199482
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014388
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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= 0.622231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1873308294 5.0975311727
|
|||
|
2 0.3914724883 10.6525082866
|
|||
|
3 0.5552406108 15.1088655896
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.922302027138429
|
|||
|
@@ 6 2 -108.718160368225952
|
|||
|
@@ 6 3 -108.554392245716485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1414
|
|||
|
|
|||
|
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 | 4 | | 0.968564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082259 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129952 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073093 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6436 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.967792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051563 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.098624 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.048287 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.1525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.8475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | -0.124879 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.553404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613210 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.235440 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.421854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.116880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162293
|
|||
|
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= 0.555241
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189365 5.152879
|
|||
|
2 0.393767 10.714938
|
|||
|
3 0.558599 15.200246
|
|||
|
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= 0.558599
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189270 5.150310
|
|||
|
2 0.393658 10.711976
|
|||
|
3 0.558439 15.195903
|
|||
|
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= 0.558439
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189275 5.150430
|
|||
|
2 0.393663 10.712113
|
|||
|
3 0.558448 15.196136
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.551185122890772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1241
|
|||
|
|
|||
|
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 | 4 | | 0.968298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082091 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131049 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073839 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.967825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051360 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.097526 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.047865 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195623
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.7149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.2851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | -0.123352 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.558139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609968 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.232593 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.421371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.117839
|
|||
|
|
|||
|
Printed all double excitations greater than 0.161598
|
|||
|
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= 0.393663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193416 5.263114
|
|||
|
2 0.398440 10.842097
|
|||
|
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= 0.398440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193312 5.260293
|
|||
|
2 0.398318 10.838787
|
|||
|
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= 0.398318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193315 5.260364
|
|||
|
2 0.398321 10.838870
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.711311700265554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3692 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0938
|
|||
|
|
|||
|
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 | 4 | | 0.967810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081683 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.133074 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.075137 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.060151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194288
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7259 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.967888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.050896 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.095248 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.046956 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041348
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.193315
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.197290 5.368535
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.197290
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.197223 5.366724
|
|||
|
|
|||
|
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.912409359006375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3161 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0735
|
|||
|
|
|||
|
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 | 4 | | 0.967442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081174 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.134600 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.076073 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.060545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047682
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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= 0.628916
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1442361175 3.9248644091
|
|||
|
2 0.3453741017 9.3981073781
|
|||
|
3 0.5440766114 14.8050777112
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.965396739061802
|
|||
|
@@ 6 2 -108.764258754798888
|
|||
|
@@ 6 3 -108.565556245167087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8607 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1919 % / 0.9474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3152
|
|||
|
|
|||
|
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 | 4 | | 0.988810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027436 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022665 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022764 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023881 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045600 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198857
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3981 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0685 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0893 % / 0.8422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.982471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025142 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.035360 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022770 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022729 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199066
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.3366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.9374 % / 72.7259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | -0.100660 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.368739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.584955 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.325400 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.577729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078324
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184025
|
|||
|
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= 0.544077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146625 3.989881
|
|||
|
2 0.347811 9.464427
|
|||
|
3 0.548926 14.937033
|
|||
|
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= 0.548926
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146503 3.986541
|
|||
|
2 0.347686 9.461019
|
|||
|
3 0.548666 14.929973
|
|||
|
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= 0.548666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146509 3.986722
|
|||
|
2 0.347693 9.461201
|
|||
|
3 0.548680 14.930353
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.560952450880890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1906 % / 0.9543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2923
|
|||
|
|
|||
|
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 | 4 | | 0.988696 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027199 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023554 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024115 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045967 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0743 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0893 % / 0.8364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.982378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024971 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034959 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022601 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022498 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.6618 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.5162 % / 71.8220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | -0.100795 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.386742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.576339 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.319669 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.580048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081638
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182579
|
|||
|
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= 0.347693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150990 4.108636
|
|||
|
2 0.352413 9.589637
|
|||
|
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= 0.352413
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150902 4.106263
|
|||
|
2 0.352321 9.587130
|
|||
|
|
|||
|
Converged root to diff. 0.000092 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.757312299431675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1874 % / 0.9656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2591
|
|||
|
|
|||
|
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 | 4 | | 0.988481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026694 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022543 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.024970 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024508 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046583 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0866 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0892 % / 0.8241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4157
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.982180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024624 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034116 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022269 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022041 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019114
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154294 4.198542
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.154294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154246 4.197236
|
|||
|
|
|||
|
Converged root to diff. 0.000048 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.955387272361236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8447 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1848 % / 0.9706 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2496
|
|||
|
|
|||
|
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 | 4 | | 0.988326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026321 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022461 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025855 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024748 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046862 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198841
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021497
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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= 0.622231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1873308294 5.0975311727
|
|||
|
2 0.3914724883 10.6525082866
|
|||
|
3 0.5552406108 15.1088655896
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.922302027138429
|
|||
|
@@ 7 2 -108.718160368225966
|
|||
|
@@ 7 3 -108.554392245716485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1414
|
|||
|
|
|||
|
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 | 4 | | 0.968564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082259 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073093 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129952 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6436 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.967792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051563 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.098624 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.048287 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.1525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.8475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | -0.124879 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.553404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.235440 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613210 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.421854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.116880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162293
|
|||
|
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= 0.555241
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189365 5.152879
|
|||
|
2 0.393767 10.714938
|
|||
|
3 0.558599 15.200246
|
|||
|
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= 0.558599
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189270 5.150310
|
|||
|
2 0.393658 10.711976
|
|||
|
3 0.558439 15.195903
|
|||
|
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= 0.558439
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189275 5.150430
|
|||
|
2 0.393663 10.712113
|
|||
|
3 0.558448 15.196136
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.551185122890786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1241
|
|||
|
|
|||
|
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 | 4 | | 0.968298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082091 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073839 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131049 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.967825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051360 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.097526 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.047865 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195623
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.7149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.2851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | -0.123352 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.558139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.232593 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609968 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.421371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.117839
|
|||
|
|
|||
|
Printed all double excitations greater than 0.161598
|
|||
|
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= 0.393663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193416 5.263114
|
|||
|
2 0.398440 10.842097
|
|||
|
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= 0.398440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193312 5.260293
|
|||
|
2 0.398318 10.838787
|
|||
|
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= 0.398318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193315 5.260364
|
|||
|
2 0.398321 10.838870
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.711311700265554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3692 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0938
|
|||
|
|
|||
|
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 | 4 | | 0.967810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081683 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.075137 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.133074 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.060151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194288
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7259 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.967888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.050896 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.095248 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.046956 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041348
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.193315
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.197290 5.368535
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.197290
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.197223 5.366724
|
|||
|
|
|||
|
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.912409359006375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3161 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0735
|
|||
|
|
|||
|
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 | 4 | | 0.967442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081174 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.076073 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.134600 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.060545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047682
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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= 0.628916
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1442361175 3.9248644091
|
|||
|
2 0.3453741017 9.3981073781
|
|||
|
3 0.5440766114 14.8050777112
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.965396739061802
|
|||
|
@@ 7 2 -108.764258754798888
|
|||
|
@@ 7 3 -108.565556245167087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8607 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1919 % / 0.9474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3152
|
|||
|
|
|||
|
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 | 4 | | 0.988810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027436 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022665 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045600 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023881 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022764 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198857
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3981 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0685 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0893 % / 0.8422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.982471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025142 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.035360 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022770 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022729 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199066
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.3366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.9374 % / 72.7259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4256
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | -0.100660 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.368739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.325400 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.584955 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.577729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078324
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184025
|
|||
|
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= 0.544077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146625 3.989881
|
|||
|
2 0.347811 9.464427
|
|||
|
3 0.548926 14.937033
|
|||
|
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= 0.548926
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146503 3.986541
|
|||
|
2 0.347686 9.461019
|
|||
|
3 0.548666 14.929973
|
|||
|
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= 0.548666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146509 3.986722
|
|||
|
2 0.347693 9.461201
|
|||
|
3 0.548680 14.930353
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.560952450880890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1906 % / 0.9543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2923
|
|||
|
|
|||
|
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 | 4 | | 0.988696 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027199 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045967 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024115 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023554 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0743 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0893 % / 0.8364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.982378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024971 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034959 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022601 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022498 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.6618 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.5162 % / 71.8220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | -0.100795 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.386742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.319669 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.576339 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.580048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081638
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182579
|
|||
|
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= 0.347693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150990 4.108636
|
|||
|
2 0.352413 9.589637
|
|||
|
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= 0.352413
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150902 4.106263
|
|||
|
2 0.352321 9.587130
|
|||
|
|
|||
|
Converged root to diff. 0.000092 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.757312299431675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1874 % / 0.9656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2591
|
|||
|
|
|||
|
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 | 4 | | 0.988481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026694 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022543 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046583 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024508 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.024970 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0866 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0892 % / 0.8241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4157
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.982180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024624 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034116 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022269 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022041 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019114
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.150902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154294 4.198542
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.154294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154246 4.197236
|
|||
|
|
|||
|
Converged root to diff. 0.000048 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.955387272361250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8447 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1848 % / 0.9706 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2496
|
|||
|
|
|||
|
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 | 4 | | 0.988326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026321 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022461 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046862 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024748 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025855 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198841
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021497
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
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= 0.930439
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1214907091 3.3059303626
|
|||
|
2 0.1446285721 3.9355436429
|
|||
|
3 0.7594719661 20.6662834662
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.988142147444520
|
|||
|
@@ 8 2 -108.965004284430250
|
|||
|
@@ 8 3 -108.350160890420938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2807 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.7193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.699473 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.699472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009691 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009691 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006193 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006193 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010092 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006605 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010092 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006605 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013979 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013979 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012119 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015041 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015681 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.007804 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014384 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016349 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015880 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016349 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012119 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009846 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015681 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.007804 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015041 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009846 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014384 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015880 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006449 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013652 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022368 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008581 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005354 |
|
|||
|
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005325 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022368 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007086 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005849 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006572 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.005953 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008581 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009000 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006092 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006597 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007810 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010291 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010291 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024450 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024450 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006597 |
|
|||
|
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005344 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006040 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007810 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008133 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006449 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013652 |
|
|||
|
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005325 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008580 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008580 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005354 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022368 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.005953 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022368 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007086 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005849 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006572 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009000 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006092 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006597 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007810 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010291 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010291 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024450 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006597 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007810 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024450 |
|
|||
|
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005344 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006040 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008133 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.018183 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019972 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014384 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007809 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012052 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008066 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006980 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007022 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012119 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.006005 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008564 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019503 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006667 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007016 |
|
|||
|
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008564 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012119 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014384 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008565 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.006005 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.018183 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007809 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012052 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006980 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007022 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006667 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008564 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019972 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019503 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007017 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198273
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9355 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7170 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4277
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.694223 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.694223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.049675 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.073447 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.049675 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.073447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196690
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7272 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.046684 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.046678 |
|
|||
|
| 8 1 | 1 2 | 2 | | 0.052784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688366 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017056
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199271
|
|||
|
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= 0.759472
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140092 3.812109
|
|||
|
2 0.161630 4.398170
|
|||
|
3 0.783004 21.306618
|
|||
|
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= 0.783004
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.138012 3.755499
|
|||
|
2 0.159703 4.345732
|
|||
|
3 0.780217 21.230783
|
|||
|
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= 0.780217
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.138263 3.762315
|
|||
|
2 0.159933 4.352005
|
|||
|
3 0.780554 21.239944
|
|||
|
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= 0.780554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.138233 3.761522
|
|||
|
2 0.159906 4.351269
|
|||
|
3 0.780513 21.238842
|
|||
|
|
|||
|
Converged root to diff. 0.000041 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.329119745247496
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1876 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3604
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.698961 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.698961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009892 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009892 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006178 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006178 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010945 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006946 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010945 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006946 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014095 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014095 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012166 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019529 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.005984 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.019503 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.009304 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014429 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016537 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015986 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016537 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012166 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009909 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.019503 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.009304 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019529 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009909 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.005984 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014429 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015986 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006476 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013721 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022462 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008678 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005440 |
|
|||
|
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005458 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022462 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007139 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005768 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006588 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.005982 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008678 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009031 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006063 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006621 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007764 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010525 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010525 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024547 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024547 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006621 |
|
|||
|
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005452 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006097 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007764 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008172 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006476 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013721 |
|
|||
|
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005458 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008678 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008678 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005440 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022462 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.005982 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022462 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007139 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005768 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006588 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009031 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006063 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006621 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007764 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010525 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010525 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024547 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006621 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007764 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024547 |
|
|||
|
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005452 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006097 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008172 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.016429 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020144 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014429 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007832 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012074 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008116 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007042 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007025 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012166 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007479 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008595 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019594 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006645 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006992 |
|
|||
|
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008608 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012166 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014429 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008595 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007479 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.016429 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007832 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012074 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007042 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007025 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006645 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008608 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020144 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019594 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006992 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198179
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.693684 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.693684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.049458 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.072967 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.049458 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.072967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196585
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.042663 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.042658 |
|
|||
|
| 8 1 | 1 2 | 2 | | 0.054270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.685971 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.686127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199328
|
|||
|
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= 0.159906
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170589 4.641952
|
|||
|
2 0.190629 5.187270
|
|||
|
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= 0.190629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169625 4.615718
|
|||
|
2 0.189690 5.161726
|
|||
|
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= 0.189690
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169653 4.616504
|
|||
|
2 0.189718 5.162491
|
|||
|
|
|||
|
Converged root to diff. -0.000028 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.919914799526182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9531 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.697701 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.697701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.010416 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010416 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006187 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006187 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012695 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007619 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012695 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007619 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014368 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014368 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012207 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027256 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.008680 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.026049 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.011775 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014457 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016815 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016099 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016815 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012207 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010104 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.026049 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.011775 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027256 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010104 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.008680 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014457 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016099 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006513 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013823 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022582 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008851 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022582 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007170 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006585 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006029 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008851 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009076 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.005980 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006659 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007660 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010945 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010945 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024660 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024660 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006659 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006211 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007660 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008243 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006513 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013823 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008851 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008851 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022582 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006029 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022582 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007170 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006585 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009076 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.005980 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006659 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007660 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010945 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010945 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024660 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006659 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007660 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024660 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006211 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008243 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012706 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020293 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014457 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007842 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012043 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008148 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007166 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007005 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012207 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012216 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.009995 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013423 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008644 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019578 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006900 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006590 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006934 |
|
|||
|
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008688 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012207 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014457 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013423 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006900 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012216 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008644 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.009995 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012706 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007842 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012043 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007166 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007005 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006590 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008688 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020293 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019578 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006934 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9958
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.692496 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.692496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.048068 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071052 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.048068 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196367
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037946
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.169653
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170287 4.633754
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.170287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170268 4.633237
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.939364524502523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9477 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9084
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.697672 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.697672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.010426 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010426 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006186 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006186 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012734 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007635 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012734 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007635 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014371 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014371 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012207 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027401 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.008733 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.026173 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.011824 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014457 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016813 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016096 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016813 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012207 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010108 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.026173 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.011824 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027401 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010108 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.008733 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014457 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016096 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006514 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013824 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022583 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008855 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022583 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007170 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006584 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006030 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008855 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009077 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.005977 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006659 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007656 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010950 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010950 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024661 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024661 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006659 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006212 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007656 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008247 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006514 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013824 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008855 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008855 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022583 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006030 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022583 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007170 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006584 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009077 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.005977 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006659 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007656 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010950 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010950 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024661 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006659 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007656 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024661 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006212 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008247 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012639 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020290 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014457 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007843 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012041 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008146 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007169 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007004 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012207 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012360 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.010047 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013588 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008645 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019572 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006956 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006588 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006931 |
|
|||
|
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008690 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012207 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014457 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013588 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006956 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012360 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008645 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.010047 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012639 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007843 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012041 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007169 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007004 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006588 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008690 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020290 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019572 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006931 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9958
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005730
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
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= 0.725141
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1065220696 2.8986129625
|
|||
|
2 0.1364647679 3.7133952317
|
|||
|
3 0.6267109936 17.0536736358
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -109.003110786930378
|
|||
|
@@ 8 2 -108.973168088575108
|
|||
|
@@ 8 3 -108.482921862908185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0841 % / 0.4328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.702405 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.702405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015998 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199482
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1011 % / 0.9087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | -0.701488 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.701488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026327 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.037088 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026327 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.037088 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0537 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0696 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4058 % / 98.5245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.033522 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.096213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692386 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020685
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198927
|
|||
|
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= 0.626711
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111094 3.023031
|
|||
|
2 0.141303 3.845058
|
|||
|
3 0.631310 17.178812
|
|||
|
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= 0.631310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.110906 3.017909
|
|||
|
2 0.141100 3.839528
|
|||
|
3 0.631103 17.173182
|
|||
|
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= 0.631103
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.110915 3.018141
|
|||
|
2 0.141109 3.839770
|
|||
|
3 0.631112 17.173431
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.478520868683972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0829 % / 0.4372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.702322 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.702322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015967 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199479
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9926 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0999 % / 0.9075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | -0.701430 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.701430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026008 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.036831 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026008 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.036831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198990
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0823 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4064 % / 98.5113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1046
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.033855 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.096751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692220 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020807
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198915
|
|||
|
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= 0.141109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.124978 3.400815
|
|||
|
2 0.156425 4.256553
|
|||
|
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= 0.156425
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.124677 3.392634
|
|||
|
2 0.156090 4.247436
|
|||
|
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= 0.156090
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.124684 3.392814
|
|||
|
2 0.156098 4.247631
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.953535290508526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0794 % / 0.4501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.702046 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.702046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015843 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2476 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0055 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0962 % / 0.8983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9777
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | -0.701240 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.701240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.024767 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035788 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.024767 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199003
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019945
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.124684
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.125292 3.409367
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.125292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.125280 3.409053
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.984352451576584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0794 % / 0.4508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6981
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.702034 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.702034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015835 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014562
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6499349191
|
|||
|
Total MP2 energy: -109.1499848449
|
|||
|
Total CC2 energy: -109.1819631685
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6734062 | 18.32431 | 147795.569 | 86.17 |
|
|||
|
| ^1Ag | 2 | 0.8362637 | 22.75589 | 183538.670 | 38.75 |
|
|||
|
| ^1Ag | 3 | 0.8708917 | 23.69817 | 191138.628 | 43.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6153547 | 16.74465 | 135054.742 | 95.94 |
|
|||
|
| ^3Ag | 2 | 0.8703458 | 23.68331 | 191018.827 | 73.67 |
|
|||
|
| ^3Ag | 3 | 0.8784190 | 23.90300 | 192790.682 | 63.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4725929 | 12.85991 | 103722.150 | 81.48 |
|
|||
|
| ^1B3u | 2 | 0.9439877 | 25.68721 | 207181.352 | 74.01 |
|
|||
|
| ^1B3u | 3 | 1.0243816 | 27.87484 | 224825.768 | 88.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3963431 | 10.78504 | 86987.247 | 96.08 |
|
|||
|
| ^3B3u | 2 | 0.9140796 | 24.87337 | 200617.284 | 85.64 |
|
|||
|
| ^3B3u | 3 | 0.9983301 | 27.16594 | 219108.131 | 97.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4725928 | 12.85990 | 103722.121 | 81.48 |
|
|||
|
| ^1B2u | 2 | 0.9439876 | 25.68721 | 207181.338 | 74.01 |
|
|||
|
| ^1B2u | 3 | 1.0243813 | 27.87483 | 224825.703 | 88.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3963431 | 10.78505 | 86987.262 | 96.08 |
|
|||
|
| ^3B2u | 2 | 0.9140806 | 24.87340 | 200617.492 | 85.64 |
|
|||
|
| ^3B2u | 3 | 0.9983311 | 27.16597 | 219108.345 | 97.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8708907 | 23.69814 | 191138.419 | 28.30 |
|
|||
|
| ^1B1g | 2 | 0.8786064 | 23.90810 | 192831.822 | 27.65 |
|
|||
|
| ^1B1g | 3 | 0.9580391 | 26.06957 | 210265.279 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8775566 | 23.87953 | 192601.420 | 60.20 |
|
|||
|
| ^3B1g | 2 | 0.8784184 | 23.90298 | 192790.548 | 63.82 |
|
|||
|
| ^3B1g | 3 | 0.9580383 | 26.06955 | 210265.107 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2777103 | 7.55688 | 60950.368 | 97.47 |
|
|||
|
| ^1B1u | 2 | 0.3772787 | 10.26627 | 82803.094 | 96.57 |
|
|||
|
| ^1B1u | 3 | 0.5858893 | 15.94286 | 128587.840 | 93.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1531210 | 4.16663 | 33606.173 | 99.45 |
|
|||
|
| ^3B1u | 2 | 0.2030136 | 5.52428 | 44556.326 | 99.42 |
|
|||
|
| ^3B1u | 3 | 0.4015270 | 10.92611 | 88124.996 | 98.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2417824 | 6.57923 | 53065.097 | 94.29 |
|
|||
|
| ^1B2g | 2 | 0.4854870 | 13.21077 | 106552.080 | 97.65 |
|
|||
|
| ^1B2g | 3 | 0.7412545 | 20.17056 | 162686.561 | 82.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2030709 | 5.52584 | 44568.914 | 98.45 |
|
|||
|
| ^3B2g | 2 | 0.4347314 | 11.82964 | 95412.516 | 99.35 |
|
|||
|
| ^3B2g | 3 | 0.7178888 | 19.53475 | 157558.374 | 96.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2417824 | 6.57923 | 53065.097 | 94.29 |
|
|||
|
| ^1B3g | 2 | 0.4854870 | 13.21077 | 106552.080 | 97.65 |
|
|||
|
| ^1B3g | 3 | 0.7412545 | 20.17056 | 162686.561 | 82.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2030709 | 5.52584 | 44568.914 | 98.45 |
|
|||
|
| ^3B3g | 2 | 0.4347314 | 11.82964 | 95412.516 | 99.35 |
|
|||
|
| ^3B3g | 3 | 0.7178888 | 19.53475 | 157558.374 | 96.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2479614 | 6.74737 | 54421.229 | 98.03 |
|
|||
|
| ^1Au | 2 | 0.2777102 | 7.55688 | 60950.349 | 97.47 |
|
|||
|
| ^1Au | 3 | 1.1236615 | 30.57639 | 246615.197 | 89.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2030055 | 5.52406 | 44554.557 | 99.42 |
|
|||
|
| ^3Au | 2 | 0.2425716 | 6.60071 | 53238.309 | 99.22 |
|
|||
|
| ^3Au | 3 | 1.1171555 | 30.39935 | 245187.280 | 97.13 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.5085570000
|
|||
|
2 ^1Ag -108.3456994483
|
|||
|
3 ^1Ag -108.3110714914
|
|||
|
1 ^3Ag -108.5666084829
|
|||
|
2 ^3Ag -108.3116173472
|
|||
|
3 ^3Ag -108.3035441781
|
|||
|
1 ^1B3u -108.7093702741
|
|||
|
2 ^1B3u -108.2379754626
|
|||
|
3 ^1B3u -108.1575815886
|
|||
|
1 ^3B3u -108.7856201038
|
|||
|
2 ^3B3u -108.2678835570
|
|||
|
3 ^3B3u -108.1836330567
|
|||
|
1 ^1B2u -108.7093704076
|
|||
|
2 ^1B2u -108.2379755257
|
|||
|
3 ^1B2u -108.1575818814
|
|||
|
1 ^3B2u -108.7856200355
|
|||
|
2 ^3B2u -108.2678826068
|
|||
|
3 ^3B2u -108.1836320821
|
|||
|
1 ^1B1g -108.3110724423
|
|||
|
2 ^1B1g -108.3033567302
|
|||
|
3 ^1B1g -108.2239240566
|
|||
|
1 ^3B1g -108.3044065202
|
|||
|
2 ^3B1g -108.3035447899
|
|||
|
3 ^3B1g -108.2239248398
|
|||
|
1 ^1B1u -108.9042528555
|
|||
|
2 ^1B1u -108.8046845073
|
|||
|
3 ^1B1u -108.5960738557
|
|||
|
1 ^3B1u -109.0288421772
|
|||
|
2 ^3B1u -108.9789496091
|
|||
|
3 ^3B1u -108.7804361377
|
|||
|
1 ^1B2g -108.9401807944
|
|||
|
2 ^1B2g -108.6964761643
|
|||
|
3 ^1B2g -108.4407086485
|
|||
|
1 ^3B2g -108.9788922531
|
|||
|
2 ^3B2g -108.7472317535
|
|||
|
3 ^3B2g -108.4640743903
|
|||
|
1 ^1B3g -108.9401807944
|
|||
|
2 ^1B3g -108.6964761643
|
|||
|
3 ^1B3g -108.4407086485
|
|||
|
1 ^3B3g -108.9788922531
|
|||
|
2 ^3B3g -108.7472317535
|
|||
|
3 ^3B3g -108.4640743903
|
|||
|
1 ^1Au -108.9340018021
|
|||
|
2 ^1Au -108.9042529429
|
|||
|
3 ^1Au -108.0583016400
|
|||
|
1 ^3Au -108.9789576682
|
|||
|
2 ^3Au -108.9393915844
|
|||
|
3 ^3Au -108.0648077119
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6499349191
|
|||
|
Total RSTAR energy: -109.1819631685
|
|||
|
Total CCSD energy: -109.0726120799
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.2970258 | 8.08248 | 65189.628 | 0.54 |
|
|||
|
| ^1Ag | 2 | 0.3639113 | 9.90253 | 79869.287 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.4406319 | 11.99020 | 96707.530 | 0.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.2957929 | 8.04893 | 64919.040 | 0.09 |
|
|||
|
| ^3Ag | 2 | 0.4866917 | 13.24355 | 106816.472 | 3.40 |
|
|||
|
| ^3Ag | 3 | 0.4939739 | 13.44171 | 108414.746 | 5.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3803580 | 10.35007 | 83478.935 | 27.25 |
|
|||
|
| ^1B3u | 2 | 0.4901118 | 13.33662 | 107567.108 | 19.04 |
|
|||
|
| ^1B3u | 3 | 0.5215603 | 14.19238 | 114469.252 | 51.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3631608 | 9.88211 | 79704.581 | 1.41 |
|
|||
|
| ^3B3u | 2 | 0.3722433 | 10.12926 | 81697.968 | 83.85 |
|
|||
|
| ^3B3u | 3 | 0.4342284 | 11.81596 | 95302.126 | 48.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3803580 | 10.35007 | 83478.935 | 27.25 |
|
|||
|
| ^1B2u | 2 | 0.4901118 | 13.33662 | 107567.108 | 19.04 |
|
|||
|
| ^1B2u | 3 | 0.5215603 | 14.19238 | 114469.252 | 51.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3631608 | 9.88211 | 79704.581 | 1.41 |
|
|||
|
| ^3B2u | 2 | 0.3722433 | 10.12926 | 81697.968 | 83.85 |
|
|||
|
| ^3B2u | 3 | 0.4342284 | 11.81596 | 95302.126 | 48.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.3639111 | 9.90252 | 79869.250 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.4406319 | 11.99020 | 96707.531 | 0.04 |
|
|||
|
| ^1B1g | 3 | 0.4453703 | 12.11914 | 97747.476 | 1.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.2957929 | 8.04894 | 64919.048 | 0.09 |
|
|||
|
| ^3B1g | 2 | 0.3559164 | 9.68498 | 78114.626 | 0.32 |
|
|||
|
| ^3B1g | 3 | 0.4649733 | 12.65257 | 102049.849 | 3.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2154197 | 5.86187 | 47279.159 | 95.82 |
|
|||
|
| ^1B1u | 2 | 0.3435288 | 9.34790 | 75395.867 | 95.91 |
|
|||
|
| ^1B1u | 3 | 0.6470797 | 17.60793 | 142017.577 | 90.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.0603517 | 1.64225 | 13245.659 | 99.51 |
|
|||
|
| ^3B1u | 2 | 0.1347015 | 3.66541 | 29563.557 | 99.43 |
|
|||
|
| ^3B1u | 3 | 0.3612200 | 9.82930 | 79278.621 | 98.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2091659 | 5.69169 | 45906.614 | 94.48 |
|
|||
|
| ^1B2g | 2 | 0.4208733 | 11.45254 | 92371.003 | 96.11 |
|
|||
|
| ^1B2g | 3 | 0.6222307 | 16.93176 | 136563.852 | 49.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1626565 | 4.42611 | 35698.967 | 98.87 |
|
|||
|
| ^3B2g | 2 | 0.3679329 | 10.01196 | 80751.946 | 99.14 |
|
|||
|
| ^3B2g | 3 | 0.6289162 | 17.11368 | 138031.145 | 67.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2091659 | 5.69169 | 45906.614 | 94.48 |
|
|||
|
| ^1B3g | 2 | 0.4208733 | 11.45254 | 92371.003 | 96.11 |
|
|||
|
| ^1B3g | 3 | 0.6222307 | 16.93176 | 136563.852 | 49.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1626565 | 4.42611 | 35698.967 | 98.87 |
|
|||
|
| ^3B3g | 2 | 0.3679329 | 10.01196 | 80751.946 | 99.14 |
|
|||
|
| ^3B3g | 3 | 0.6289162 | 17.11368 | 138031.145 | 67.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.1932081 | 5.25746 | 42404.286 | 97.33 |
|
|||
|
| ^1Au | 2 | 0.2154197 | 5.86187 | 47279.165 | 95.82 |
|
|||
|
| ^1Au | 3 | 0.9304395 | 25.31855 | 204207.859 | 0.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.1347008 | 3.66540 | 29563.411 | 99.43 |
|
|||
|
| ^3Au | 2 | 0.1734056 | 4.71861 | 38058.131 | 99.02 |
|
|||
|
| ^3Au | 3 | 0.7251412 | 19.73210 | 159150.092 | 1.48 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7755862776
|
|||
|
2 ^1Ag -108.7087008267
|
|||
|
3 ^1Ag -108.6319801498
|
|||
|
1 ^3Ag -108.7768191685
|
|||
|
2 ^3Ag -108.5859204195
|
|||
|
3 ^3Ag -108.5786381470
|
|||
|
1 ^1B3u -108.6922540613
|
|||
|
2 ^1B3u -108.5825002698
|
|||
|
3 ^1B3u -108.5510517854
|
|||
|
1 ^3B3u -108.7094512822
|
|||
|
2 ^3B3u -108.7003687464
|
|||
|
3 ^3B3u -108.6383836416
|
|||
|
1 ^1B2u -108.6922540613
|
|||
|
2 ^1B2u -108.5825002698
|
|||
|
3 ^1B2u -108.5510517852
|
|||
|
1 ^3B2u -108.7094512826
|
|||
|
2 ^3B2u -108.7003687460
|
|||
|
3 ^3B2u -108.6383836402
|
|||
|
1 ^1B1g -108.7087009963
|
|||
|
2 ^1B1g -108.6319801433
|
|||
|
3 ^1B1g -108.6272418065
|
|||
|
1 ^3B1g -108.7768191300
|
|||
|
2 ^3B1g -108.7166956547
|
|||
|
3 ^3B1g -108.6076387500
|
|||
|
1 ^1B1u -108.8571923769
|
|||
|
2 ^1B1u -108.7290832303
|
|||
|
3 ^1B1u -108.4255323799
|
|||
|
1 ^3B1u -109.0122604169
|
|||
|
2 ^3B1u -108.9379106010
|
|||
|
3 ^3B1u -108.7113921019
|
|||
|
1 ^1B2g -108.8634461528
|
|||
|
2 ^1B2g -108.6517388205
|
|||
|
3 ^1B2g -108.4503813833
|
|||
|
1 ^3B2g -108.9099556153
|
|||
|
2 ^3B2g -108.7046791379
|
|||
|
3 ^3B2g -108.4436959025
|
|||
|
1 ^1B3g -108.8634461528
|
|||
|
2 ^1B3g -108.6517388205
|
|||
|
3 ^1B3g -108.4503813833
|
|||
|
1 ^3B3g -108.9099556153
|
|||
|
2 ^3B3g -108.7046791379
|
|||
|
3 ^3B3g -108.4436959025
|
|||
|
1 ^1Au -108.8794039359
|
|||
|
2 ^1Au -108.8571923528
|
|||
|
3 ^1Au -108.1421726060
|
|||
|
1 ^3Au -108.9379112677
|
|||
|
2 ^3Au -108.8992064761
|
|||
|
3 ^3Au -108.3474708987
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6499349191
|
|||
|
Total RSTAR energy: -109.0726120799
|
|||
|
Total CC3 energy: -109.1096328565
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.2462003 | 6.69945 | 54034.712 | 0.41 |
|
|||
|
| ^1Ag | 2 | 0.3209888 | 8.73455 | 70448.902 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.3796363 | 10.33043 | 83320.537 | 0.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.2486355 | 6.76572 | 54569.191 | 0.09 |
|
|||
|
| ^3Ag | 2 | 0.4206049 | 11.44524 | 92312.103 | 1.54 |
|
|||
|
| ^3Ag | 3 | 0.4239969 | 11.53754 | 93056.560 | 3.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3171670 | 8.63055 | 69610.103 | 12.70 |
|
|||
|
| ^1B3u | 2 | 0.4225523 | 11.49823 | 92739.517 | 2.80 |
|
|||
|
| ^1B3u | 3 | 0.4904257 | 13.34516 | 107635.996 | 63.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2913167 | 7.92713 | 63936.625 | 2.09 |
|
|||
|
| ^3B3u | 2 | 0.3235727 | 8.80486 | 71016.003 | 39.47 |
|
|||
|
| ^3B3u | 3 | 0.3491531 | 9.50094 | 76630.247 | 0.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3171596 | 8.63035 | 69608.475 | 12.70 |
|
|||
|
| ^1B2u | 2 | 0.3780102 | 10.28618 | 82963.652 | 0.02 |
|
|||
|
| ^1B2u | 3 | 0.4225526 | 11.49824 | 92739.581 | 2.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2913167 | 7.92713 | 63936.625 | 2.09 |
|
|||
|
| ^3B2u | 2 | 0.3235727 | 8.80486 | 71016.004 | 39.47 |
|
|||
|
| ^3B2u | 3 | 0.3491531 | 9.50094 | 76630.257 | 0.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.3209874 | 8.73451 | 70448.600 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.3796369 | 10.33045 | 83320.676 | 0.09 |
|
|||
|
| ^1B1g | 3 | 0.3937389 | 10.71418 | 86415.701 | 0.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.2486353 | 6.76571 | 54569.129 | 0.09 |
|
|||
|
| ^3B1g | 2 | 0.3002413 | 8.16998 | 65895.343 | 0.26 |
|
|||
|
| ^3B1g | 3 | 0.4047347 | 11.01339 | 88829.006 | 1.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.1897192 | 5.16252 | 41638.549 | 96.40 |
|
|||
|
| ^1B1u | 2 | 0.2723148 | 7.41006 | 59766.193 | 96.71 |
|
|||
|
| ^1B1u | 3 | 0.5418358 | 14.74410 | 118919.204 | 91.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.0650801 | 1.77092 | 14283.423 | 99.48 |
|
|||
|
| ^3B1u | 2 | 0.1252876 | 3.40925 | 27497.458 | 99.47 |
|
|||
|
| ^3B1u | 3 | 0.3527443 | 9.59866 | 77418.430 | 98.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1972235 | 5.36672 | 43285.554 | 94.32 |
|
|||
|
| ^1B2g | 2 | 0.3983212 | 10.83887 | 87421.388 | 95.73 |
|
|||
|
| ^1B2g | 3 | 0.5584477 | 15.19614 | 122565.109 | 34.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1542456 | 4.19724 | 33852.992 | 98.84 |
|
|||
|
| ^3B2g | 2 | 0.3523206 | 9.58713 | 77325.424 | 99.09 |
|
|||
|
| ^3B2g | 3 | 0.5486804 | 14.93035 | 120421.429 | 16.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1972235 | 5.36672 | 43285.554 | 94.32 |
|
|||
|
| ^1B3g | 2 | 0.3983212 | 10.83887 | 87421.388 | 95.73 |
|
|||
|
| ^1B3g | 3 | 0.5584477 | 15.19614 | 122565.109 | 34.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1542456 | 4.19724 | 33852.992 | 98.84 |
|
|||
|
| ^3B3g | 2 | 0.3523206 | 9.58713 | 77325.424 | 99.09 |
|
|||
|
| ^3B3g | 3 | 0.5486804 | 14.93035 | 120421.429 | 16.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.1702683 | 4.63324 | 37369.579 | 97.95 |
|
|||
|
| ^1Au | 2 | 0.1897181 | 5.16249 | 41638.300 | 96.40 |
|
|||
|
| ^1Au | 3 | 0.7805131 | 21.23884 | 171302.826 | 0.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.1252804 | 3.40905 | 27495.870 | 99.47 |
|
|||
|
| ^3Au | 2 | 0.1560976 | 4.24763 | 34259.455 | 99.01 |
|
|||
|
| ^3Au | 3 | 0.6311120 | 17.17343 | 138513.070 | 1.08 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.8634325896
|
|||
|
2 ^1Ag -108.7886440367
|
|||
|
3 ^1Ag -108.7299965550
|
|||
|
1 ^3Ag -108.8609973267
|
|||
|
2 ^3Ag -108.6890279655
|
|||
|
3 ^3Ag -108.6856359677
|
|||
|
1 ^1B3u -108.7924658853
|
|||
|
2 ^1B3u -108.6870805220
|
|||
|
3 ^1B3u -108.6192071709
|
|||
|
1 ^3B3u -108.8183161569
|
|||
|
2 ^3B3u -108.7860601363
|
|||
|
3 ^3B3u -108.7604797559
|
|||
|
1 ^1B2u -108.7924733040
|
|||
|
2 ^1B2u -108.7316226397
|
|||
|
3 ^1B2u -108.6870802295
|
|||
|
1 ^3B2u -108.8183161568
|
|||
|
2 ^3B2u -108.7860601301
|
|||
|
3 ^3B2u -108.7604797125
|
|||
|
1 ^1B1g -108.7886454118
|
|||
|
2 ^1B1g -108.7299959206
|
|||
|
3 ^1B1g -108.7158939493
|
|||
|
1 ^3B1g -108.8609976058
|
|||
|
2 ^3B1g -108.8093915795
|
|||
|
3 ^3B1g -108.7048981222
|
|||
|
1 ^1B1u -108.9199136662
|
|||
|
2 ^1B1u -108.8373180440
|
|||
|
3 ^1B1u -108.5677970882
|
|||
|
1 ^3B1u -109.0445527924
|
|||
|
2 ^3B1u -108.9843452160
|
|||
|
3 ^3B1u -108.7568885306
|
|||
|
1 ^1B2g -108.9124093590
|
|||
|
2 ^1B2g -108.7113117003
|
|||
|
3 ^1B2g -108.5511851229
|
|||
|
1 ^3B2g -108.9553872724
|
|||
|
2 ^3B2g -108.7573122994
|
|||
|
3 ^3B2g -108.5609524509
|
|||
|
1 ^1B3g -108.9124093590
|
|||
|
2 ^1B3g -108.7113117003
|
|||
|
3 ^1B3g -108.5511851229
|
|||
|
1 ^3B3g -108.9553872724
|
|||
|
2 ^3B3g -108.7573122994
|
|||
|
3 ^3B3g -108.5609524509
|
|||
|
1 ^1Au -108.9393645245
|
|||
|
2 ^1Au -108.9199147995
|
|||
|
3 ^1Au -108.3291197452
|
|||
|
1 ^3Au -108.9843524516
|
|||
|
2 ^3Au -108.9535352905
|
|||
|
3 ^3Au -108.4785208687
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1537.685 296.729
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:17:32 2019
|
|||
|
Host name : nazare024.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 25 minutes 38 seconds
|
|||
|
Total wall time used in DALTON: 4 minutes 57 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:17:32 2019
|
|||
|
Host name : nazare024.cluster
|