15517 lines
629 KiB
Plaintext
15517 lines
629 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 09:45:54 2019
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Host name : nazare014.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/F2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.100
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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: 9.00000
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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 = 9 :
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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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9 : 0.00000000 0.00000000 1.05000000 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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| 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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F _1 18.998403
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F _2 18.998403
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Total mass: 37.996806 amu
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Natural abundance: 100.000 %
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
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Atoms and basis sets
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|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.111272 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.111272
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 11.730809 0.000000 1.000000 0.000000
|
|||
|
IC 11.730809 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 43081.34 MHz ( 1.437039 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 38.571428571429 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F pz 11 - 12
|
|||
|
5 F pz 17 - 18
|
|||
|
6 F dxx 19 + 20
|
|||
|
7 F dyy 25 + 26
|
|||
|
8 F dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 F px 7 + 8
|
|||
|
10 F px 13 + 14
|
|||
|
11 F dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 F py 9 + 10
|
|||
|
13 F py 15 + 16
|
|||
|
14 F dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 F dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 F s 1 - 2
|
|||
|
17 F s 3 - 4
|
|||
|
18 F s 5 - 6
|
|||
|
19 F pz 11 + 12
|
|||
|
20 F pz 17 + 18
|
|||
|
21 F dxx 19 - 20
|
|||
|
22 F dyy 25 - 26
|
|||
|
23 F dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 F px 7 - 8
|
|||
|
25 F px 13 - 14
|
|||
|
26 F dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 F py 9 - 10
|
|||
|
28 F py 15 - 16
|
|||
|
29 F dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 F dxy 21 - 22
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.05 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.394480 -1.977495 -0.759745
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.851305
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.851305
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.395641 -1.375592 -0.467446
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.608695
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.608695
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:45:54 2019
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -198.345775398 2.97D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997983
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.593855092 5.66D-01 -2.48D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.990561
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.606867863 1.51D-01 -1.30D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.995643
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.607902410 3.52D-02 -1.03D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.993991
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.607965693 4.13D-03 -6.33D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.994260
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.607966585 4.88D-04 -8.92D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.994234
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.607966601 4.32D-05 -1.64D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.994235
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.607966601 3.69D-06 -1.25D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.994235
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.607966601 3.54D-07 -8.53D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.607966601277 3.54D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.39129767 -2.01751179 -0.87125991 1.46527936 1.54039766
|
|||
|
3.73433228 3.95380405 7.51427490
|
|||
|
|
|||
|
2 B3u -0.90977796 1.35089627 3.29594813
|
|||
|
|
|||
|
3 B2u -0.90977796 1.35089627 3.29594813
|
|||
|
|
|||
|
4 B1g 3.73433228
|
|||
|
|
|||
|
5 B1u -26.39066733 -1.39238481 0.46100683 1.30806714 2.34323770
|
|||
|
4.03152499 5.55298843 8.32857586
|
|||
|
|
|||
|
6 B2g -0.57502446 1.49075711 4.76399731
|
|||
|
|
|||
|
7 B3g -0.57502446 1.49075711 4.76399731
|
|||
|
|
|||
|
8 Au 4.03152499
|
|||
|
|
|||
|
E(LUMO) : 0.46100683 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.57502446 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 1.03603129 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: -198.607966601277
|
|||
|
@ Nuclear repulsion: 38.571428571429
|
|||
|
@ Electronic energy: -237.179395172706
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000354140
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:45:54 2019
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7076 -0.0013 -0.0078 -0.1376 -0.3628 -0.0000 0.1356
|
|||
|
2 F :s 0.0035 0.6418 0.2106 -0.6743 -1.5101 -0.0000 0.6631
|
|||
|
3 F :s -0.0010 -0.0926 0.1489 1.0093 1.7745 0.0000 -0.5306
|
|||
|
4 F :pz -0.0017 -0.2219 0.6752 -0.8090 0.3169 0.0000 -0.4489
|
|||
|
5 F :pz 0.0013 0.0596 -0.0633 1.1043 -0.4784 -0.0000 0.4503
|
|||
|
6 F :dxx -0.0005 -0.0032 0.0034 -0.0527 -0.0608 0.3489 0.1847
|
|||
|
7 F :dyy -0.0005 -0.0032 0.0034 -0.0527 -0.0608 -0.3489 0.1847
|
|||
|
8 F :dzz -0.0007 0.0188 -0.0257 0.0050 -0.1703 0.0000 -0.3646
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3641
|
|||
|
2 F :s 2.7778
|
|||
|
3 F :s -0.8661
|
|||
|
5 F :pz -0.0516
|
|||
|
6 F :dxx -0.5950
|
|||
|
7 F :dyy -0.5950
|
|||
|
8 F :dzz -0.4879
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.6747 -0.9569 0.0799
|
|||
|
2 F :px -0.0359 1.0633 0.0065
|
|||
|
3 F :dxz -0.0266 0.0239 0.6569
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.6747 -0.9569 0.0799
|
|||
|
2 F :py -0.0359 1.0633 0.0065
|
|||
|
3 F :dyz -0.0266 0.0239 0.6569
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.6978
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7075 0.0019 0.0096 0.0023 0.5836 -0.0000 -0.2073
|
|||
|
2 F :s 0.0029 0.7150 -0.3473 -0.0918 2.2597 -0.0000 -0.5282
|
|||
|
3 F :s -0.0022 0.0690 -0.7634 -0.7933 -4.6081 0.0000 2.1061
|
|||
|
4 F :pz -0.0016 0.1666 0.6727 -0.9557 -0.0839 -0.0000 -0.3223
|
|||
|
5 F :pz 0.0018 -0.0448 0.6899 1.7499 1.5650 -0.0000 -0.9025
|
|||
|
6 F :dxx -0.0004 0.0016 -0.0012 0.0038 0.0945 -0.3584 -0.3191
|
|||
|
7 F :dyy -0.0004 0.0016 -0.0012 0.0038 0.0945 0.3584 -0.3191
|
|||
|
8 F :dzz -0.0004 -0.0066 0.0126 -0.0464 0.1177 -0.0000 0.5026
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3024
|
|||
|
2 F :s 2.6083
|
|||
|
3 F :s 0.2481
|
|||
|
4 F :pz 0.1550
|
|||
|
5 F :pz -0.5659
|
|||
|
6 F :dxx -0.6038
|
|||
|
7 F :dyy -0.6038
|
|||
|
8 F :dzz -0.6913
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.7638 -0.9064 0.0416
|
|||
|
2 F :px 0.0447 1.4425 -0.2504
|
|||
|
3 F :dxz 0.0017 0.0172 0.7910
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.7638 -0.9064 0.0416
|
|||
|
2 F :py 0.0447 1.4425 -0.2504
|
|||
|
3 F :dyz 0.0017 0.0172 0.7910
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.7168
|
|||
|
|
|||
|
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 09:45:54 2019
|
|||
|
Host name : nazare014.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 *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 35
|
|||
|
Number of t2 amplitudes : 2582
|
|||
|
Total number of amplitudes in ccsd : 2617
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -198.9808821881171070
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -198.9808629037379433
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -198.9825270123525343
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -198.9826424808886713
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -198.9826382667469318
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -198.9826377618573758
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -198.9826382555348800
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -198.9826382411273755
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -198.9826382425841302
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -198.982638242584
|
|||
|
Final 2-norm of the CC vector function: 4.60988680D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6079666013
|
|||
|
|
|||
|
Total MP2 energy: -198.9808821881
|
|||
|
|
|||
|
Total CC2 energy: -198.9826382426
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2617
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2459307495 33.9035003237
|
|||
|
2 1.5214141071 41.3997838094
|
|||
|
3 1.6117817741 43.8588131175
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.736707493083998
|
|||
|
@@ 1 2 -197.461224135532774
|
|||
|
@@ 1 3 -197.370856468489336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8299 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1701 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.966278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.041069 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.095831 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.051684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195786
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.3998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 32 | | 0.684607 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.684607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.038642 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.038642 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.031604 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.031604 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.030683 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.030683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198069
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.8588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3395 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.329175 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.329175 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.593860 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.593860 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.060947 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.060947 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.069180 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.069180 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.071576 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195284
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043176
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5199
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1501406388 31.2969188182
|
|||
|
2 1.3922552452 37.8851923954
|
|||
|
3 1.4614321993 39.7675930733
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.832497603773390
|
|||
|
@@ 1 2 -197.590382997386513
|
|||
|
@@ 1 3 -197.521206043235964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.6385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.970219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.027263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6838 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1181 % / 0.1981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.7560
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.325571 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.325571 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.601027 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.601027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011976 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199684
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.7676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5392 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1504 % / 0.3104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6972
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.268766 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.268766 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.652184 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.652184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.014634 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014739 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.014634 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199539
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013577
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4430116348 12.0549598049
|
|||
|
2 1.2959121282 35.2635628238
|
|||
|
3 1.7127915269 46.6074283088
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.539626607750449
|
|||
|
@@ 2 2 -197.686726114348744
|
|||
|
@@ 2 3 -197.269846715731461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5910
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.977715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.040765 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.065586 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.037103 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036811 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.037940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.966867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.044588 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.049193 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.044303 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.055084 |
|
|||
|
| 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.038224 |
|
|||
|
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.037939 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.068018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196449
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.6074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.986804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.054095 |
|
|||
|
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.058923 |
|
|||
|
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.028920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028749
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3765934299 10.2476285116
|
|||
|
2 1.2682110694 34.5097786701
|
|||
|
3 1.6859533292 45.8771238018
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.606044812696695
|
|||
|
@@ 2 2 -197.714427173134283
|
|||
|
@@ 2 3 -197.296684913350816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2476 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2890 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2007 % / 0.5103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.983460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.017095 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.030254 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024013 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.017991 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3568 % / 0.7797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.969111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.022541 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.021727 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030445 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.026557 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.031603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.8771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3274 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2047 % / 0.4679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1521
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.967160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.019849 |
|
|||
|
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.018159 |
|
|||
|
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.021279 |
|
|||
|
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.024358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199326
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016403
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4430116348 12.0549598049
|
|||
|
2 1.2959121282 35.2635628238
|
|||
|
3 1.7127915269 46.6074283088
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.539626607750421
|
|||
|
@@ 3 2 -197.686726114348744
|
|||
|
@@ 3 3 -197.269846715731433
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5910
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.977715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.040765 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.065586 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.037940 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036811 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.037103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2355
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.966867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.044303 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.044588 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.049193 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.055084 |
|
|||
|
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.037939 |
|
|||
|
| 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.038224 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.068018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196449
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.6074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.986804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.054095 |
|
|||
|
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.058923 |
|
|||
|
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.028920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028749
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3765934299 10.2476285116
|
|||
|
2 1.2682110694 34.5097786701
|
|||
|
3 1.6859533292 45.8771238018
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.606044812696695
|
|||
|
@@ 3 2 -197.714427173134283
|
|||
|
@@ 3 3 -197.296684913350788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2476 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2890 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2007 % / 0.5103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.983460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.017095 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.030254 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018382 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.017991 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024013 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3568 % / 0.7797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.969111 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.021727 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.022541 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030445 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.026557 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.031603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.8771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3274 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2047 % / 0.4679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1521
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.967160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.019849 |
|
|||
|
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.018159 |
|
|||
|
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.021279 |
|
|||
|
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.024358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199326
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016403
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.421
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.5100280898 41.0899545207
|
|||
|
2 1.5214141334 41.3997845275
|
|||
|
3 1.6849712628 45.8504004154
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.472610152737417
|
|||
|
@@ 4 2 -197.461224109142989
|
|||
|
@@ 4 3 -197.297666979762056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2534 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.7466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5003
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | 0.675923 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.675923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.035935 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.035935 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.027575 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.027575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9580
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198246
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.3998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8113 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6850
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | 0.683674 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.683674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.042781 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.038593 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.038593 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031556 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.031556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197799
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.8504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5087 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.671961 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.671961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.048532 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.048532 |
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.042584 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.075398 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.042584 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.075398 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.042584 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.042584 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042385
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.4614322230 39.7675937174
|
|||
|
2 1.5103563764 41.0988876529
|
|||
|
3 1.6662881512 45.3420070863
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.521206019564630
|
|||
|
@@ 4 2 -197.472281866158426
|
|||
|
@@ 4 3 -197.316350091404331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.7676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5392 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1504 % / 0.3104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6971
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.268764 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.268764 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.652184 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.652184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.014634 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014739 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.014634 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199539
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2299 % / 0.4907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | -0.679559 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.679559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.020854 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.017828 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.018080 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.017828 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.018080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199278
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.3420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9820 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7710 % / 1.2469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.653647 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.653647 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.250171 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.250171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.037234 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.037234 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.039527 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.039527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028411
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 35
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8941151836 24.3301117894
|
|||
|
2 1.3647901259 37.1378284814
|
|||
|
3 1.4683397989 39.9555584182
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.088523058964057
|
|||
|
@@ 5 2 -197.617848116701424
|
|||
|
@@ 5 3 -197.514298443701165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.957336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.084397 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.048710 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.038656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197532
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.1378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.696235 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.696235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.043376 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.043376 |
|
|||
|
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.033783 |
|
|||
|
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.033783 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.043191 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.043191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030065
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6198 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3464
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.602102 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.602102 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.221599 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.385883 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.057939 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.057939 |
|
|||
|
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.040257 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042574 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196591
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036770
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5010
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 35
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6859195770 18.6648211462
|
|||
|
2 1.2524775284 34.0816472399
|
|||
|
3 1.3168496022 35.8333004714
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.296718665610172
|
|||
|
@@ 5 2 -197.730160714175241
|
|||
|
@@ 5 3 -197.665788640412984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1364 % / 0.3328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.5644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.981117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199530
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.0816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4519 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2097 % / 0.3385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.672983 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.672983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.019183 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.019183 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.015862 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.015862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9524
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199451
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.8333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2656 % / 0.4656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | -0.695560 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.695560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.020004 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.020004 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.019604 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.019604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199267
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017102
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7491478179 20.3853491022
|
|||
|
2 1.4665237957 39.9061424565
|
|||
|
3 1.5290633816 41.6079311590
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.233490424709515
|
|||
|
@@ 6 2 -197.516114446932761
|
|||
|
@@ 6 3 -197.453574860951306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4179
|
|||
|
|
|||
|
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 | | 0.972709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.055266 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.095252 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.048389 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055922 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.047812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196678
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6419 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4348
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.913368 |
|
|||
|
| 1 6 | 2 1 | 19 | | -0.217536 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.305513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.057625 |
|
|||
|
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.038533 |
|
|||
|
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.032563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197628
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.6079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4040 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 19 | | 0.959277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.036538 |
|
|||
|
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.061393 |
|
|||
|
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.053159 |
|
|||
|
| 2 5 6 6 | 2 6 1 1 | 34 22 | 790 | -0.035892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032224
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6940417260 18.8858360648
|
|||
|
2 1.4260856873 38.8057655546
|
|||
|
3 1.5010097767 40.8445537362
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.288596516550911
|
|||
|
@@ 6 2 -197.556552555242746
|
|||
|
@@ 6 3 -197.481628465902162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2232 % / 0.6687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5415
|
|||
|
|
|||
|
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 | | 0.982563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.040423 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.023006 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027325 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023183 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.021370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.8058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3430 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1980 % / 0.4590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.908240 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.381560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.024768 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.022997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199342
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1208 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2975 % / 0.5817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 19 | | 0.982174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.030940 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.030471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018753
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 20
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7491478179 20.3853491022
|
|||
|
2 1.4665237957 39.9061424565
|
|||
|
3 1.5290633816 41.6079311590
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.233490424709515
|
|||
|
@@ 7 2 -197.516114446932761
|
|||
|
@@ 7 3 -197.453574860951306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4179
|
|||
|
|
|||
|
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 | | 0.972709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.055266 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.095252 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.048389 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055922 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.047812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196678
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6419 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4348
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.913368 |
|
|||
|
| 1 7 | 2 1 | 20 | | -0.217536 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.305513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.057625 |
|
|||
|
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.038533 |
|
|||
|
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.032563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197628
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.6079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4040 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 20 | | 0.959277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.036538 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.061393 |
|
|||
|
| 1 5 5 7 | 3 4 1 1 | 25 21 | 745 | -0.035892 |
|
|||
|
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.053159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032224
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 20
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6940417260 18.8858360648
|
|||
|
2 1.4260856873 38.8057655546
|
|||
|
3 1.5010097767 40.8445537362
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.288596516550911
|
|||
|
@@ 7 2 -197.556552555242746
|
|||
|
@@ 7 3 -197.481628465902162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1081 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2232 % / 0.6687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5415
|
|||
|
|
|||
|
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 | | 0.982563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.040423 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.023006 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027325 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.021370 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199106
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.8058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3430 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1980 % / 0.4590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.908240 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.381560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.024768 |
|
|||
|
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199342
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8446 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1208 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2975 % / 0.5817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 20 | | 0.982174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.030940 |
|
|||
|
| 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.030471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018753
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3578097482 36.9478827415
|
|||
|
2 1.3647901139 37.1378281552
|
|||
|
3 1.8372976858 49.9954132366
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.624828494413578
|
|||
|
@@ 8 2 -197.617848128687626
|
|||
|
@@ 8 3 -197.145340556775864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8636 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.695590 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.695605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.042645 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.042645 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.032824 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.032820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.1378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.696227 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.696243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043374 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.043373 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.033785 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.033784 |
|
|||
|
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031450 |
|
|||
|
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030065
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 49.9954 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7917 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2083 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7710
|
|||
|
|
|||
|
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 | | 0.690729 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.690095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048155 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048202 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.069509 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.069579 |
|
|||
|
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.042787 |
|
|||
|
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.042755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041028
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3168498280 35.8333066164
|
|||
|
2 1.3582087209 36.9587393411
|
|||
|
3 1.8145237246 49.3757022270
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.665788414588690
|
|||
|
@@ 8 2 -197.624429521706872
|
|||
|
@@ 8 3 -197.168114518026357
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.8333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2656 % / 0.4656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.695559 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.695560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.020004 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.020004 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.019604 |
|
|||
|
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.019604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199267
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1304 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3161 % / 0.5535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.700109 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.700108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.021471 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.021471 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.021017 |
|
|||
|
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.021017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 49.3757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6658 % / 1.1188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4185
|
|||
|
|
|||
|
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 | | 0.695287 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.695277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.033721 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.035891 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.033722 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.035892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198207
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026718
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 35
|
|||
|
Number of t2 amplitudes : 2582
|
|||
|
Total number of amplitudes in ccsd : 2617
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -198.9826382425841302
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -198.9838512228317313
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -198.9885838791306583
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -198.9887140620541288
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -198.9887676598273742
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -198.9887618287907856
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -198.9887555912193022
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -198.9887550245499597
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -198.9887549290655215
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -198.9887549245681271
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -198.988754924568
|
|||
|
Final 2-norm of the CC vector function: 5.50872515D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6079666013
|
|||
|
|
|||
|
Total RSTAR energy: -198.9826382426
|
|||
|
|
|||
|
Total CCSD energy: -198.9887549246
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2617
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0208924476 27.7798966293
|
|||
|
2 1.0286857128 27.9919621614
|
|||
|
3 1.2324395236 33.5363853935
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.967862476945726
|
|||
|
@@ 1 2 -197.960069211800402
|
|||
|
@@ 1 3 -197.756315400919931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5648 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4352 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0754
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 32 | | -0.051303 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.051303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.649345 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.649345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9212
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015030
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.9747 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.0253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | -0.303869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.613601 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.613601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9194
|
|||
|
|
|||
|
Printed all single excitations greater than 0.063166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.1709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.8291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.937556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.085470 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.085470 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.164678 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.071773 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.096146 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.096146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062703
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5199
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1405055475 31.0347346456
|
|||
|
2 1.3867471456 37.7353093803
|
|||
|
3 1.4578802849 39.6709405656
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.848249377105589
|
|||
|
@@ 1 2 -197.602007778991947
|
|||
|
@@ 1 3 -197.530874639628621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8882 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1863 % / 0.9254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.969292 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.033045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198885
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6236 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1130 % / 0.2634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.2684
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.339465 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.339465 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.594174 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.594174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.002792 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.002792 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004161 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002573 |
|
|||
|
| 6 1 6 1 | 1 2 1 2 | 32 7 | (+) 503 | -0.002532 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005674 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004890 |
|
|||
|
| 7 1 7 1 | 1 2 1 2 | 34 7 | (+) 568 | -0.002532 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005674 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004890 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004806 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005033 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002877 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007447 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003599 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007447 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003599 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005033 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002877 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002647 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.002925 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004182 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003099 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002647 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.002925 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004182 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003099 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011669 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004714 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003184 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007082 |
|
|||
|
| 5 2 6 1 | 4 1 1 2 | 20 3 | (-) 823 | -0.002497 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002851 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.006354 |
|
|||
|
| 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002729 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004165 |
|
|||
|
| 8 2 7 1 | 1 1 1 2 | 23 3 | (-) 886 | 0.002497 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003681 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004398 |
|
|||
|
| 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002634 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002914 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004398 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.002914 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.008754 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004879 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004879 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.005609 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002554 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002554 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004714 |
|
|||
|
| 8 3 6 1 | 1 1 1 2 | 17 3 | (-) 1045 | 0.002497 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003184 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007082 |
|
|||
|
| 5 3 7 1 | 4 1 1 2 | 21 3 | (-) 1119 | 0.002497 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002851 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.006354 |
|
|||
|
| 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002729 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004165 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004398 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.002914 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003681 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004398 |
|
|||
|
| 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002634 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002914 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004879 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.008754 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004879 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002554 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.005609 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002554 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005190 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005190 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.005862 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003898 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007076 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.010600 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.011235 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005460 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007239 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007076 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.010600 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.011235 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005460 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007239 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003359 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.006212 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.006212 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005817 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003164 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007338 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.005676 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003164 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.005676 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007338 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.005936 |
|
|||
|
| 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002723 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.004833 |
|
|||
|
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002914 |
|
|||
|
| 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002723 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003345 |
|
|||
|
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002835 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003345 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006178 |
|
|||
|
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002829 |
|
|||
|
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002829 |
|
|||
|
| 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002723 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.005936 |
|
|||
|
| 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002723 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.004833 |
|
|||
|
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002914 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003345 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003345 |
|
|||
|
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002835 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006178 |
|
|||
|
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002829 |
|
|||
|
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1119 % / 0.3785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.291050 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.291050 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.642434 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.642434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016296 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014428 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9978
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014005
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4415220390 12.0144258405
|
|||
|
2 1.2902047186 35.1082563071
|
|||
|
3 1.6462118797 44.7957039499
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.547232885563858
|
|||
|
@@ 2 2 -197.698550205976545
|
|||
|
@@ 2 3 -197.342543044855489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0916 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7778
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.974101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.050437 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.087547 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034756 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034618 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034108
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2530
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.957250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062137 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059116 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081318 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.057551 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.050553 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.092096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.7957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.5890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.4110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | -0.253738 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.082044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.451989 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.819076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192261
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3738502727 10.1729834072
|
|||
|
2 1.2620378760 34.3417975313
|
|||
|
3 1.6112749163 43.8450208159
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.614904651877538
|
|||
|
@@ 2 2 -197.726717048571004
|
|||
|
@@ 2 3 -197.377480008247773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1715 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1626 % / 0.6659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9411
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.982234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.036698 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.028830 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2935 % / 1.1637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2232
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.965235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024758 |
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.028730 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031899 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030345 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.027594 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.025686 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.043807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198537
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.8450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.3209 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2124 % / 73.4667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.119203 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.465882 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.427613 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.713213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.100640
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172834
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4415220390 12.0144258405
|
|||
|
2 1.2902047186 35.1082563071
|
|||
|
3 1.6462118797 44.7957039499
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.547232885563858
|
|||
|
@@ 3 2 -197.698550205976545
|
|||
|
@@ 3 3 -197.342543044855489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0916 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7778
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.974101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.050437 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.087547 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038571 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034618 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034756 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034108
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1083 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7610 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2390 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2530
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.957250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.057551 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059116 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081318 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062137 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.050553 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.092096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.7957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.5890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.4110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2866
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.253738 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.082044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.451989 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.819076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192261
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3738502727 10.1729834072
|
|||
|
2 1.2620378760 34.3417975313
|
|||
|
3 1.6112749163 43.8450208159
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.614904651877538
|
|||
|
@@ 3 2 -197.726717048571004
|
|||
|
@@ 3 3 -197.377480008247744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1715 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1626 % / 0.6659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9411
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.982234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.036698 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018945 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.028830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2935 % / 1.1637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2232
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.965235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030345 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031899 |
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024758 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.028730 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.027594 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.025686 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.043807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198537
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.8450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.3209 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2124 % / 73.4667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.119203 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.465882 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.427613 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.713213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.100640
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172834
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0208930371 27.7799126701
|
|||
|
2 1.5082905712 41.0426742327
|
|||
|
3 1.5209976740 41.3884520902
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.967861887457730
|
|||
|
@@ 4 2 -197.480464353387276
|
|||
|
@@ 4 3 -197.467757250547493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | -0.037002 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.037002 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.936618 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.283550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0828 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.216029 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.216029 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.666121 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.666121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.034184 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.034184 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.028378 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.028378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198074
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.3885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1224 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | 0.671415 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.671415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.037251 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.061263 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.036286 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.036286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197101
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033927
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9921806941 26.9986100741
|
|||
|
2 1.4578811102 39.6709630233
|
|||
|
3 1.5074201116 41.0189878215
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.996574230423761
|
|||
|
@@ 4 2 -197.530873814325417
|
|||
|
@@ 4 3 -197.481334813005901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1407 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1153 % / 98.7440 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1074
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | 0.073239 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.073239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.944539 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.235672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021360
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1119 % / 0.3785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.291056 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.291056 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.642432 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.642432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014425 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9976
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1012 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1619 % / 0.7370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5003
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.229558 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.229558 |
|
|||
|
| 6 7 | 1 1 | 12 | | -0.665417 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.665417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.037149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199099
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018961
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2523
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8914723937 24.2581978163
|
|||
|
2 1.3639400381 37.1146964155
|
|||
|
3 1.4622672973 39.7903172452
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.097282530912480
|
|||
|
@@ 5 2 -197.624814886491379
|
|||
|
@@ 5 3 -197.526487627243711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.952085 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.109899 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.052600 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196646
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.1147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.691798 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.691798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.043167 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.043167 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.046132 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.046132 |
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.050889 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.050889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196894
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.7903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3206 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.569850 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.569850 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.293729 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.355504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.069832 |
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.178276 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.178276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065359
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5010
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6800422822 18.5048918208
|
|||
|
2 1.1856511167 32.2632080753
|
|||
|
3 1.1877911119 32.3214403082
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.308712642337667
|
|||
|
@@ 5 2 -197.803103807874720
|
|||
|
@@ 5 3 -197.800963812628709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4407 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1198 % / 0.4395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3341
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.979913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199440
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.0348 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1324 % / 93.8328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.171747 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.171747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.672274 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.672274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049132
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.2726 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1418 % / 79.5855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | -0.305442 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.305442 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.092532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.618579 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.618579 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.090050
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178580
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7370887845 20.0572061123
|
|||
|
2 1.4171711135 38.5631876617
|
|||
|
3 1.4577274221 39.6667809549
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.251666140052293
|
|||
|
@@ 6 2 -197.571583811030536
|
|||
|
@@ 6 3 -197.531027502513041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9263
|
|||
|
|
|||
|
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 | | 0.957957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.078122 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.168690 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.054935 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.066398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.5632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.2867 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.7133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | -0.211418 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.115376 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.156694 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.132538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.900562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064146
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6286 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.873518 |
|
|||
|
| 1 6 | 2 1 | 19 | | -0.228079 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.260004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.247144 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.109133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067443
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6882426011 18.7280338470
|
|||
|
2 1.3526512648 36.8075132697
|
|||
|
3 1.4174248459 38.5700920718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.300512323510446
|
|||
|
@@ 6 2 -197.636103659725904
|
|||
|
@@ 6 3 -197.571330078621060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7856 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1614 % / 1.0530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0191
|
|||
|
|
|||
|
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 | | 0.980299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.063760 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026213 |
|
|||
|
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.022920 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031954 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.7259 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4542 % / 81.8199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4482
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | -0.234402 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.212720 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.196278 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.139401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.5701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7773 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1786 % / 1.0441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9882
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.904929 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.385379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.049895 |
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.034831 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.025929 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022549 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.025162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022115
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7370887845 20.0572061123
|
|||
|
2 1.4171711135 38.5631876617
|
|||
|
3 1.4577274221 39.6667809549
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.251666140052293
|
|||
|
@@ 7 2 -197.571583811030536
|
|||
|
@@ 7 3 -197.531027502513041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9263
|
|||
|
|
|||
|
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 | | 0.957957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.078122 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.168690 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.054935 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.066398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.5632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.2867 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.7133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | -0.211418 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.115376 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.156694 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.132538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.900562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064146
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6286 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.873518 |
|
|||
|
| 1 7 | 2 1 | 20 | | -0.228079 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.260004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.247144 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.109133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067443
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6882426011 18.7280338470
|
|||
|
2 1.3526512648 36.8075132697
|
|||
|
3 1.4174248459 38.5700920718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.300512323510446
|
|||
|
@@ 7 2 -197.636103659725904
|
|||
|
@@ 7 3 -197.571330078621031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7856 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1614 % / 1.0530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0191
|
|||
|
|
|||
|
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 | | 0.980299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.063760 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026213 |
|
|||
|
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.022920 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031954 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.7259 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4542 % / 81.8199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4482
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | -0.234402 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.212720 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.196278 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.139401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.5701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7773 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1786 % / 1.0441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9882
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.904929 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.385379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.049895 |
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.034831 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.025929 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022549 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.025162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022115
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1805950080 32.1256243593
|
|||
|
2 1.3599938015 37.0073138554
|
|||
|
3 1.3639400377 37.1146964059
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.808159916557258
|
|||
|
@@ 8 2 -197.628761123083393
|
|||
|
@@ 8 3 -197.624814886843666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0443 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.9557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.070260 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.070260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.690433 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.690433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020438
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.0073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9496 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6376
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.690453 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.690453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043018 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.043018 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.063876 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.063876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196926
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.1147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.691798 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.691798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.043167 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.043167 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.050889 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.050889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196894
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035109
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1856511493 32.2632089625
|
|||
|
2 1.3182881639 35.8724457284
|
|||
|
3 1.3543571766 36.8539334897
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.803103775269761
|
|||
|
@@ 8 2 -197.670466760630006
|
|||
|
@@ 8 3 -197.634397747978284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.0348 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1323 % / 93.8328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.171747 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.171747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.672275 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.672275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049132
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.8724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2009 % / 0.8366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7664
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.691808 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.691808 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.020709 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.020709 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.040562 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.040562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198960
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2577 % / 0.9838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.696742 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.696742 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.039119 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.039119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198755
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022284
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 35
|
|||
|
Number of t2 amplitudes : 2582
|
|||
|
Total number of amplitudes in ccsd : 2617
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -198.9887549245681271
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -198.9937444522718408
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -198.9936062963000438
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -198.9937556338529419
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -198.9937544147468031
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -198.9937513340418604
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -198.9937512290256620
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -198.9937513119368191
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -198.9937513077706797
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -198.993751307771
|
|||
|
Final 2-norm of the CC vector function: 1.00761137D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6079666013
|
|||
|
|
|||
|
Total RSTAR energy: -198.9887549246
|
|||
|
|
|||
|
Total CC3 energy: -198.9937513078
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2617
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.232440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8861558156 24.1135263690
|
|||
|
2 0.9058692430 24.6499560144
|
|||
|
3 1.2196749198 33.1890428540
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.107595492140945
|
|||
|
@@ 1 2 -198.087882064802812
|
|||
|
@@ 1 3 -197.774076387968847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 32 | | -0.039163 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.039163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.661098 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011658
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199660
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.3366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.6634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | -0.197781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639891 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9263
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041649
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.1890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7790
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.928140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.207399 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.084256 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.108793 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.108793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067717
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.219675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886502 24.122949
|
|||
|
2 0.906180 24.658409
|
|||
|
3 1.219707 33.189910
|
|||
|
|
|||
|
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.774044510066602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3403 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0584
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 32 | | -0.039199 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.039199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.661052 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9365
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011667
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.3428 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.6572 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | -0.197924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639838 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639838 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9263
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.1899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5429 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7800
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.928179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.207308 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.084235 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.108732 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.108732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067697
|
|||
|
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= 0.906180
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894385 24.337443
|
|||
|
2 0.913295 24.852021
|
|||
|
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= 0.913295
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894216 24.332852
|
|||
|
2 0.913144 24.847913
|
|||
|
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= 0.913144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894219 24.332946
|
|||
|
2 0.913147 24.847996
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.080604236405861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 32 | | -0.039811 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.039811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.660042 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.660042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9351
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011836
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.4885 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.5115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2168
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | -0.201283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.638585 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.638585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9253
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042372
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195460
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.894219
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894665 24.345079
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.894665
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894655 24.344803
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.099096216093955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3507 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 32 | | -0.039837 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.039837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.659995 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.659995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9351
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011844
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199649
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5199
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.457880
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1404048061 31.0319933328
|
|||
|
2 1.3855764645 37.7034535266
|
|||
|
3 1.4565030634 39.6334644612
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.853346501701509
|
|||
|
@@ 1 2 -197.608174843312781
|
|||
|
@@ 1 3 -197.537248244367618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2028 % / 1.0277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.968435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1195 % / 0.2931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.344149 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.344149 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.591546 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.591546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003040 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003040 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004441 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002630 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005706 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004885 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005706 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004885 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004297 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005296 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002880 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007437 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003793 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007437 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003793 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005296 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002880 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002656 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003046 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004215 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002656 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003046 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004215 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011790 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004780 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003411 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007483 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003425 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007356 |
|
|||
|
| 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004273 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003767 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004436 |
|
|||
|
| 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004436 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009478 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004926 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004926 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007218 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004780 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003411 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007483 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003425 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007356 |
|
|||
|
| 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004273 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004436 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003767 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004436 |
|
|||
|
| 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004926 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009478 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004926 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007218 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005088 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005088 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006329 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007164 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011506 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012292 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005649 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007512 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007164 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011506 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012292 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005649 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007512 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003476 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007054 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007054 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005721 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003140 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007742 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006021 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003140 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006021 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007742 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006137 |
|
|||
|
| 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 |
|
|||
|
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003072 |
|
|||
|
| 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 |
|
|||
|
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006658 |
|
|||
|
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 |
|
|||
|
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 |
|
|||
|
| 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006137 |
|
|||
|
| 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 |
|
|||
|
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003072 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 |
|
|||
|
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006658 |
|
|||
|
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 |
|
|||
|
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4639 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1262 % / 0.4099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.298901 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.298901 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.638640 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.638640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016485 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.015685 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.015685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9976
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014644
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.456503
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.140404 31.031980
|
|||
|
2 1.385577 37.703455
|
|||
|
3 1.456503 39.633460
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.537248392386431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0320 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2028 % / 1.0277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.968435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1195 % / 0.2931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.344149 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.344149 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.591546 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.591546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003040 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003040 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004441 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002630 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005706 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004885 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005706 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004885 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004297 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005296 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002880 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007437 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003793 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007437 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003793 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005296 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002880 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002656 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003046 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004215 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002656 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003046 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004215 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011790 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004780 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003411 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007483 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003425 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007356 |
|
|||
|
| 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004273 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003767 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004436 |
|
|||
|
| 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004436 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009478 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004926 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004926 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007218 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004780 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003411 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007483 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003425 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007356 |
|
|||
|
| 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004273 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004436 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003767 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004436 |
|
|||
|
| 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004926 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009478 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004926 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007218 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005088 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005088 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006329 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007164 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011506 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012292 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005649 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007512 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007164 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011506 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012292 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005649 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007512 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003476 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007054 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007054 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005721 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003140 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007742 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006021 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003140 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006021 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007742 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006137 |
|
|||
|
| 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 |
|
|||
|
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003072 |
|
|||
|
| 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 |
|
|||
|
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006658 |
|
|||
|
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 |
|
|||
|
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 |
|
|||
|
| 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006137 |
|
|||
|
| 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 |
|
|||
|
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003072 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 |
|
|||
|
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006658 |
|
|||
|
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 |
|
|||
|
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4639 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1262 % / 0.4099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.298901 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.298901 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.638640 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.638640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.016485 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.015685 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.015685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9976
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014644
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.385577
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.140431 31.032710
|
|||
|
2 1.385597 37.704019
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.608154070432050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2026 % / 1.0265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.968441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5878 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1194 % / 0.2928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5441
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.344104 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.344104 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.591567 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.591567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 16 11 | (+) 131 | -0.003036 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 18 11 | (+) 164 | -0.003036 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004438 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.002629 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005705 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004884 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005705 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004884 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004303 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005290 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002878 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007435 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003788 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007435 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003788 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005290 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002878 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.002659 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003048 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.004212 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003126 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.002659 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003048 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.004212 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003126 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011784 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004779 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.003408 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007481 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003412 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.007350 |
|
|||
|
| 5 2 6 1 | 2 1 1 3 | 18 5 | (-) 788 | -0.002941 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004272 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003764 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.004435 |
|
|||
|
| 6 1 5 2 | 1 4 2 1 | 15 10 | (-) 745 | -0.002643 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.003010 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004435 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003010 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.009473 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004925 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004925 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.007213 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | 0.002637 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002637 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004779 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.003408 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007481 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003412 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.007350 |
|
|||
|
| 5 3 7 1 | 2 1 1 3 | 19 5 | (-) 1082 | -0.002941 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004272 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004435 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003010 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003764 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.004435 |
|
|||
|
| 7 1 5 3 | 1 4 2 1 | 15 11 | (-) 1022 | -0.002643 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.003010 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004925 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.009473 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004925 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002637 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.007213 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | -0.002637 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005086 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005086 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006326 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.003971 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.007160 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011491 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012277 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.005645 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007507 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.007160 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011491 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012277 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.005645 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007507 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003475 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.007038 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.007038 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.005718 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.003139 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.007732 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006013 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.003139 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006013 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.007732 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006134 |
|
|||
|
| 5 6 2 1 | 4 1 1 2 | 10 3 | (-) 1987 | -0.002731 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.005255 |
|
|||
|
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.003071 |
|
|||
|
| 8 6 3 1 | 1 1 1 2 | 13 3 | (-) 2020 | 0.002731 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | 0.003371 |
|
|||
|
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002834 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003371 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006656 |
|
|||
|
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | 0.002877 |
|
|||
|
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002877 |
|
|||
|
| 8 7 2 1 | 1 1 1 2 | 7 3 | (-) 2239 | 0.002731 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006134 |
|
|||
|
| 5 7 3 1 | 4 1 1 2 | 11 3 | (-) 2273 | 0.002731 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.005255 |
|
|||
|
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.003071 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003371 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | -0.003371 |
|
|||
|
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002834 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006656 |
|
|||
|
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002877 |
|
|||
|
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | -0.002877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002568
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.140431
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.140513 31.034942
|
|||
|
|
|||
|
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -197.853238146080059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7762 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2018 % / 1.0220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | 0.968490 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.035502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022126
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.646212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4408481019 11.9960870785
|
|||
|
2 1.2902682986 35.1099864063
|
|||
|
3 1.5254398973 41.5093311349
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.552903205888754
|
|||
|
@@ 2 2 -197.703483009201790
|
|||
|
@@ 2 3 -197.468311410460871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.971834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052393 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.098337 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036419 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036399 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196701
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4361 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.948844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.082504 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063991 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.092770 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.065625 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.056371 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.104410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193325
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.5093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.1465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.028390 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.083458 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.085855 |
|
|||
|
| 5 6 | 2 1 | 18 | | 0.043682 |
|
|||
|
| 5 6 | 3 1 | 19 | | -0.028155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.457452 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.850664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198138
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.525440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440899 11.997472
|
|||
|
2 1.290261 35.109774
|
|||
|
3 1.528139 41.582779
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.528139
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440898 11.997452
|
|||
|
2 1.290262 35.109821
|
|||
|
3 1.528080 41.581167
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.465671505590791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.971895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052360 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.098078 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036368 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036349 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4775 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5225 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.949116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.081858 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063873 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.092441 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.065380 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.056201 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.104059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.5812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8830 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.1170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1385
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.028336 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.084937 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.085930 |
|
|||
|
| 5 6 | 2 1 | 18 | | 0.043960 |
|
|||
|
| 5 6 | 3 1 | 19 | | -0.028376 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.458406 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.849932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198108
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.290262
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440996 12.000125
|
|||
|
2 1.290250 35.109491
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.703501213595359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4598
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.972007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052298 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.097598 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036279 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.036256 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041522 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.949604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.080710 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.063659 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.091821 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064939 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.055911 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.103429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050785
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441327 12.009107
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.441327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441326 12.009104
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.552424831773806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.972334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052095 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.096217 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.036026 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.035987 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196777
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035761
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.611275
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3736344616 10.1671108892
|
|||
|
2 1.2621738249 34.3454968880
|
|||
|
3 1.4954423396 40.6930560675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.620116846152229
|
|||
|
@@ 2 2 -197.731577482912542
|
|||
|
@@ 2 3 -197.498308968140577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1729 % / 0.7497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.981248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041522 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030493 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1848 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3483 % / 1.4669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.960861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.041492 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035521 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034859 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030686 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028863 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.7990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4537 % / 92.7473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.080190 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.183606 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.084524 |
|
|||
|
| 5 6 | 2 1 | 18 | | 0.059890 |
|
|||
|
| 5 6 | 3 1 | 19 | | -0.067626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.472070 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.810220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194114
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.495442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.373673 10.168160
|
|||
|
2 1.262169 34.345368
|
|||
|
3 1.497891 40.759684
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.497891
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.373674 10.168177
|
|||
|
2 1.262173 34.345483
|
|||
|
3 1.497843 40.758369
|
|||
|
|
|||
|
Converged root to diff. 0.000048 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.495908744356285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1726 % / 0.7475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.981278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041397 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030451 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199078
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3466 % / 1.4577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.961000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.026879 |
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.041087 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035426 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034731 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030595 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028769 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198187
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026865
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.7584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.9297 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4518 % / 92.6184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 8 | | 0.080532 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.186451 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.084599 |
|
|||
|
| 5 6 | 2 1 | 18 | | 0.060689 |
|
|||
|
| 5 6 | 3 1 | 19 | | -0.068233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.473085 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.808775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193980
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.262173
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.373752 10.170308
|
|||
|
2 1.262166 34.345275
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.731585621292226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0846 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1721 % / 0.7433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4038
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.981334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041173 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030366 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2156 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3438 % / 1.4407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.961256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.026773 |
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.040339 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.035253 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034483 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.030433 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028595 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.049507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026717
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.373752
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.374044 10.178244
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.374044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.374044 10.178245
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.619707679121916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1707 % / 0.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4853
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 17 | | 0.981500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.040471 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030115 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018988
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.646212
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4408481019 11.9960870785
|
|||
|
2 1.2902682986 35.1099864063
|
|||
|
3 1.5254398973 41.5093311349
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.552903205888754
|
|||
|
@@ 3 2 -197.703483009201790
|
|||
|
@@ 3 3 -197.468311410460899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.971834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052393 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.098337 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041736 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036399 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196701
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4361 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.948844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.065625 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063991 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.092770 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.082504 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.056371 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.104410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193325
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.5093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.1465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.028390 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.083458 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.085855 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.043682 |
|
|||
|
| 5 7 | 3 1 | 20 | | -0.028155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.457452 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.850664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198138
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.525440
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440899 11.997472
|
|||
|
2 1.290261 35.109774
|
|||
|
3 1.528139 41.582779
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.528139
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440898 11.997452
|
|||
|
2 1.290262 35.109821
|
|||
|
3 1.528080 41.581167
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.465671505590791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.971895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052360 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.098078 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041660 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036349 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4775 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5225 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.949116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.065380 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063873 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.092441 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.081858 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.056201 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.104059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193368
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.5812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8830 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.1170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1385
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.028336 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.084937 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.085930 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.043960 |
|
|||
|
| 5 7 | 3 1 | 20 | | -0.028376 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.458406 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.849932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198108
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.290262
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.440996 12.000125
|
|||
|
2 1.290250 35.109491
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.703501213595359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4598
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.972007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052298 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.097598 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041522 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.036256 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.949604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064939 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.063659 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.091821 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.080710 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.055911 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.103429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050785
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.440996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441327 12.009107
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.441327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.441326 12.009104
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.552424831773806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.972334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052095 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.096217 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041118 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.035987 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.036026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196777
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035761
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.611275
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3736344616 10.1671108892
|
|||
|
2 1.2621738249 34.3454968880
|
|||
|
3 1.4954423396 40.6930560675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.620116846152229
|
|||
|
@@ 3 2 -197.731577482912542
|
|||
|
@@ 3 3 -197.498308968140577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1729 % / 0.7497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.981248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041522 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020358 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1848 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3483 % / 1.4669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.960861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034859 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035521 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.041492 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030686 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028863 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198176
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.7990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4537 % / 92.7473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.080190 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.183606 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.084524 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.059890 |
|
|||
|
| 5 7 | 3 1 | 20 | | -0.067626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.472070 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.810220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194114
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.495442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.373673 10.168160
|
|||
|
2 1.262169 34.345368
|
|||
|
3 1.497891 40.759684
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.497891
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.373674 10.168177
|
|||
|
2 1.262173 34.345483
|
|||
|
3 1.497843 40.758369
|
|||
|
|
|||
|
Converged root to diff. 0.000048 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.495908744356285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0800 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1726 % / 0.7475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.981278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041397 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020326 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199078
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3466 % / 1.4577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3771
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.961000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034731 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035426 |
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.026879 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.041087 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030595 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028769 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198187
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026865
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.7584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.9297 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4518 % / 92.6184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 9 | | 0.080532 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.186451 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.084599 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.060689 |
|
|||
|
| 5 7 | 3 1 | 20 | | -0.068233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.473085 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.808775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193980
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.262173
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.373752 10.170308
|
|||
|
2 1.262166 34.345275
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.731585621292226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0846 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1721 % / 0.7433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4038
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.981334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041173 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020268 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199082
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2156 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3438 % / 1.4407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.961256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034483 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.035253 |
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.026773 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.040339 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.030433 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028595 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.049507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026717
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.373752
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.374044 10.178244
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.374044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.374044 10.178245
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.619707679121916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0986 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1707 % / 0.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4853
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 18 | | 0.981500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.040471 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020080 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018988
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.520998
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8777823444 23.8856726249
|
|||
|
2 1.5074012180 41.0184737019
|
|||
|
3 1.5188113532 41.3289592755
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.115968963419817
|
|||
|
@@ 4 2 -197.486350089759782
|
|||
|
@@ 4 3 -197.474939954529447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | -0.027752 |
|
|||
|
| 6 7 | 2 1 | 13 | | -0.008317 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.027752 |
|
|||
|
| 7 6 | 2 1 | 11 | | -0.008317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954174 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.226477 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.226477 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.661984 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.661984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197897
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.3290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.202967 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.202967 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.659418 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.659418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.139836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043763
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.518811
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.877850 23.887526
|
|||
|
2 1.507401 41.018463
|
|||
|
3 1.518812 41.328987
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.474938928103256
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | -0.027751 |
|
|||
|
| 6 7 | 2 1 | 13 | | -0.008317 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.027751 |
|
|||
|
| 7 6 | 2 1 | 11 | | -0.008317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954174 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.226477 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.226477 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.661984 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.661984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197897
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.3290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4593
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.202967 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.202967 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.659418 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.659418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.139835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043763
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.507401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.878204 23.897142
|
|||
|
2 1.507399 41.018409
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.486352452440684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8971 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0414
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | -0.027777 |
|
|||
|
| 6 7 | 2 1 | 13 | | -0.008316 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.027777 |
|
|||
|
| 7 6 | 2 1 | 11 | | -0.008316 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.954099 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.222776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008278
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.226477 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.226477 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.661984 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.661984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.037462 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.037462 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032979 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.032979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197897
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028925
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.878204
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.895038 24.355214
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.895038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894645 24.344541
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.894645
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894655 24.344791
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.099096673884503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1821 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | -0.028706 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.028706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.951219 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.233608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008535
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199818
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.507420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8406272224 22.8746303252
|
|||
|
2 1.4564897517 39.6331022312
|
|||
|
3 1.5025221520 40.8857075616
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.153124085403590
|
|||
|
@@ 4 2 -197.537261556075748
|
|||
|
@@ 4 3 -197.491229155788545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1131 % / 99.2570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | 0.053354 |
|
|||
|
| 6 7 | 2 1 | 13 | | 0.016725 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.053354 |
|
|||
|
| 7 6 | 2 1 | 11 | | -0.016725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4633 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1264 % / 0.4103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.298988 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.298988 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.638597 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.638597 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015699 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9974
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8857 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8105 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1734 % / 4.0162 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.258419 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.258419 |
|
|||
|
| 6 7 | 1 1 | 12 | | -0.642035 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.642035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.179117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040937
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.502522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.840795 22.879205
|
|||
|
2 1.456489 39.633087
|
|||
|
3 1.502547 40.886397
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.491203830024006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6303 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1131 % / 99.2566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | 0.053373 |
|
|||
|
| 6 7 | 2 1 | 13 | | 0.016725 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.053373 |
|
|||
|
| 7 6 | 2 1 | 11 | | -0.016725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4633 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1264 % / 0.4103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.298988 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.298988 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.638597 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.638597 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015699 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9974
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1734 % / 3.9797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.258359 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.258359 |
|
|||
|
| 6 7 | 1 1 | 12 | | -0.642201 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.642201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.178144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040758
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.456489
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.842356 22.921672
|
|||
|
2 1.456506 39.633536
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.537245616492498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9217 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1131 % / 99.2524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0799
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | 0.053567 |
|
|||
|
| 6 7 | 2 1 | 13 | | 0.016731 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.053567 |
|
|||
|
| 7 6 | 2 1 | 11 | | -0.016731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015931
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4639 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1262 % / 0.4099 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.298942 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.298942 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.638621 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.638621 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015683 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9974
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014643
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.842356
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.860131 23.405355
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.860131
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.859683 23.393171
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.859683
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.859694 23.393477
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.134056832802656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1132 % / 99.2084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0826
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 12 | | 0.055550 |
|
|||
|
| 6 7 | 2 1 | 13 | | 0.016778 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.055550 |
|
|||
|
| 7 6 | 2 1 | 11 | | -0.016778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.960310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199320
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2523
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.462267
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8860929892 24.1118167762
|
|||
|
2 1.3557423382 36.8916256557
|
|||
|
3 1.4037970582 38.1992611026
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.107658318520805
|
|||
|
@@ 5 2 -197.638008969525117
|
|||
|
@@ 5 3 -197.589954249604943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2674 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0785
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.952025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121432 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056711 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196232
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.0846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.9154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.623327 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.623327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.295019 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.295019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.091467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.1538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 69.8462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.297261 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.297261 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.325047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.561036 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.561036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.109825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167148
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.403797
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886198 24.114688
|
|||
|
2 1.356274 36.906098
|
|||
|
3 1.405692 38.250814
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.405692
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886195 24.114601
|
|||
|
2 1.356257 36.905626
|
|||
|
3 1.405631 38.249178
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.588119830134474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2720 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.952023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121306 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056667 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196237
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.7521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.2479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.629944 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.629944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.280891 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.280891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179724
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.1001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.8999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6718
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.303292 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.303292 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.326677 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.112320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.556835 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.556835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
Printed all single excitations greater than 0.111535
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166012
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.356257
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886282 24.116961
|
|||
|
2 1.356659 36.916575
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.356659
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.886281 24.116943
|
|||
|
2 1.356656 36.916501
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.637094835222570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1169 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2757 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.952023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.121207 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056632 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196240
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.9792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.634933 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.634933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.269667 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.269667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084804
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.886281
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.887026 24.137194
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.887026
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.887025 24.137167
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.106726729824231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3096 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1085
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.952018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.120279 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.056314 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.041086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9621
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196275
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038421
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5010
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.187791
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6787519506 18.4697801101
|
|||
|
2 1.0812971556 29.4235923450
|
|||
|
3 1.0856901921 29.5431329514
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.314999357203789
|
|||
|
@@ 5 2 -197.912454152212234
|
|||
|
@@ 5 3 -197.908061115627277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1246 % / 0.4718 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.979448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015476 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015445
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 97.7973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1456
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.097366 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.097366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685959 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028822
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.5431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9622 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1239 % / 95.9139 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | -0.129116 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.129116 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.057955 |
|
|||
|
| 5 1 | 1 3 | 13 | | -0.040714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.679117 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.679117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195998
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.085690
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.678834 18.472007
|
|||
|
2 1.083013 29.470287
|
|||
|
3 1.087384 29.589230
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.087384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.678833 18.471982
|
|||
|
2 1.082986 29.469543
|
|||
|
3 1.087358 29.588507
|
|||
|
|
|||
|
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.906393643125512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1245 % / 0.4713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.979457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015466 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 97.7663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.098161 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.098161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685851 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.5885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1239 % / 95.8391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | -0.130481 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.130481 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.058352 |
|
|||
|
| 5 1 | 1 3 | 13 | | -0.040630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.678849 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.678849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040184
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195921
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.082986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.678835 18.472047
|
|||
|
2 1.083057 29.471474
|
|||
|
|
|||
|
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.910694538283337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1245 % / 0.4713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.979457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015466 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 97.7663 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.098161 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.098161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.685851 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.685851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197881
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.678835
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.679130 18.480067
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.679130
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.679130 18.480063
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.314621470661905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4066 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1241 % / 0.4693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.9428
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.979497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.015424 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199406
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015407
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.457727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7339515239 19.9718369070
|
|||
|
2 1.2947941725 35.2331416997
|
|||
|
3 1.4520450401 39.5121554775
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.259799783920414
|
|||
|
@@ 6 2 -197.698957135308973
|
|||
|
@@ 6 3 -197.541706267627632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9641 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3829
|
|||
|
|
|||
|
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 | | 0.947504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.083027 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.209415 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061943 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.071079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191796
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.4503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2183
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | -0.042980 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.053682 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.190327 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.051843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.5122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6498
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.887105 |
|
|||
|
| 1 6 | 2 1 | 19 | | -0.248844 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.283488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.062567 |
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.105973 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.119574 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.062087 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.059969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052849
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.452045
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.733955 19.971930
|
|||
|
2 1.294932 35.236882
|
|||
|
3 1.452049 39.512260
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.541702438637429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3834
|
|||
|
|
|||
|
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 | | 0.947516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.083028 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.209360 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061940 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.071083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191798
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5500 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.4500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2183
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | -0.043040 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.053701 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.190308 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.051863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.5123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6496
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.887102 |
|
|||
|
| 1 6 | 2 1 | 19 | | -0.248841 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.283485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.062619 |
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.105966 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.119579 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.062092 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.059969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052852
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.294932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.734071 19.975080
|
|||
|
2 1.298602 35.336747
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.298602
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.734069 19.975025
|
|||
|
2 1.298518 35.334469
|
|||
|
|
|||
|
Converged root to diff. 0.000084 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -197.695233437390414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3998
|
|||
|
|
|||
|
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 | | 0.947904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082909 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.207968 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061713 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.070915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.4409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2186
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | -0.044475 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.054224 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.189690 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.053034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.936134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042704
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195388
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.734069
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.734453 19.985480
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.734453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.734453 19.985474
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.259298616525541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2550 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4513
|
|||
|
|
|||
|
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 | | 0.949092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082532 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.203633 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.061039 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.070427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192099
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055660
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.417425
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6870098806 18.6944898166
|
|||
|
2 1.2235199660 33.2936718821
|
|||
|
3 1.4143939211 38.4876164124
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.306741427185813
|
|||
|
@@ 6 2 -197.770231341816583
|
|||
|
@@ 6 3 -197.579357386628345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4553 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1681 % / 1.3766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9835
|
|||
|
|
|||
|
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 | | 0.978072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.081237 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029548 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034398 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.3595 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4644 % / 89.1761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | -0.061870 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.131875 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.250033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.911413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061187
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2176 % / 1.0746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7399
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.905144 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.389263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.048064 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033815 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025488 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.027672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022735
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.414394
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687009 18.694456
|
|||
|
2 1.223597 33.295774
|
|||
|
3 1.414393 38.487587
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.579358463057503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1681 % / 1.3764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9839
|
|||
|
|
|||
|
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 | | 0.978073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.081225 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029547 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034399 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.3601 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4644 % / 89.1755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | -0.061917 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.131872 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.250032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.911409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2176 % / 1.0746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.905144 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.389263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.048062 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033814 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025489 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.027672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022735
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.223597
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687085 18.696542
|
|||
|
2 1.228342 33.424877
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.228342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687086 18.696549
|
|||
|
2 1.228229 33.421823
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.228229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687086 18.696548
|
|||
|
2 1.228232 33.421894
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -197.765519265000819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4712 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1678 % / 1.3610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0257
|
|||
|
|
|||
|
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 | | 0.978182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.080443 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029417 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034303 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198465
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.4135 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4695 % / 89.1169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | -0.064981 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.133586 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.248853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.910674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190354
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.687086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687292 18.702165
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.687292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687292 18.702168
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.306459248281953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5086 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1672 % / 1.3242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1272
|
|||
|
|
|||
|
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 | | 0.978446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.078565 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.029115 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034045 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024424
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.457727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7339515239 19.9718369070
|
|||
|
2 1.2947941725 35.2331416997
|
|||
|
3 1.4520450401 39.5121554775
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.259799783920414
|
|||
|
@@ 7 2 -197.698957135308973
|
|||
|
@@ 7 3 -197.541706267627632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9641 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3829
|
|||
|
|
|||
|
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 | | 0.947504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.083027 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.209415 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061943 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.071079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191796
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.4503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2183
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | -0.042980 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.053682 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.190327 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.051843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.5122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6498
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.887105 |
|
|||
|
| 1 7 | 2 1 | 20 | | -0.248844 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.283488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.062567 |
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.105973 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.119574 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.062087 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.059969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052849
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.452045
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.733955 19.971930
|
|||
|
2 1.294932 35.236882
|
|||
|
3 1.452049 39.512260
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.541702438637429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3834
|
|||
|
|
|||
|
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 | | 0.947516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.083028 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.209360 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061940 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.071083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191798
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5500 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.4500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2183
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | -0.043040 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.053701 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.190308 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.051863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.5123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6496
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.887102 |
|
|||
|
| 1 7 | 2 1 | 20 | | -0.248841 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.283485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.062619 |
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.105966 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.119579 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.062092 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.059969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052852
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.294932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.734071 19.975080
|
|||
|
2 1.298602 35.336747
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.298602
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.734069 19.975025
|
|||
|
2 1.298518 35.334469
|
|||
|
|
|||
|
Converged root to diff. 0.000084 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -197.695233437390414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3998
|
|||
|
|
|||
|
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 | | 0.947904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082909 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.207968 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061713 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.070915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5591 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.4409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2186
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | -0.044475 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.054224 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.189690 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.053034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.936134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042704
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195388
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.734069
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.734453 19.985480
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.734453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.734453 19.985474
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.259298616525541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2550 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4513
|
|||
|
|
|||
|
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 | | 0.949092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082532 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.203633 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.061039 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.070427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192099
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055660
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.417425
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6870098806 18.6944898166
|
|||
|
2 1.2235199660 33.2936718821
|
|||
|
3 1.4143939211 38.4876164124
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.306741427185813
|
|||
|
@@ 7 2 -197.770231341816555
|
|||
|
@@ 7 3 -197.579357386628345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4553 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1681 % / 1.3766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9835
|
|||
|
|
|||
|
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 | | 0.978072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.081237 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029548 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034398 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.3595 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4644 % / 89.1761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | -0.061870 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.131875 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.250033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.911413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061187
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2176 % / 1.0746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7399
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.905144 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.389263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.048064 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033815 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025488 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.027672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022735
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.414394
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687009 18.694456
|
|||
|
2 1.223597 33.295774
|
|||
|
3 1.414393 38.487587
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.579358463057503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1681 % / 1.3764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9839
|
|||
|
|
|||
|
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 | | 0.978073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.081225 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029547 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034399 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2958 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.3601 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4644 % / 89.1755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | -0.061917 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.131872 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.250032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.911409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2176 % / 1.0746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.905144 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.389263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.048062 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033814 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025489 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.027672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022735
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.223597
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687085 18.696542
|
|||
|
2 1.228342 33.424877
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.228342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687086 18.696549
|
|||
|
2 1.228229 33.421823
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.228229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687086 18.696548
|
|||
|
2 1.228232 33.421894
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -197.765519265000819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4712 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1678 % / 1.3610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0257
|
|||
|
|
|||
|
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 | | 0.978182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.080443 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029417 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034303 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198465
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.4135 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4695 % / 89.1169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | -0.064981 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.133586 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.248853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.910674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9557
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190354
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.687086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687292 18.702165
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.687292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.687292 18.702168
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.306459248281953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5086 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1672 % / 1.3242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1272
|
|||
|
|
|||
|
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 | | 0.978446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.078565 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.029115 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034045 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024424
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.363940
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0722174787 29.1765217700
|
|||
|
2 1.3565992997 36.9149447627
|
|||
|
3 1.3590885769 36.9826814411
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.921533829054255
|
|||
|
@@ 8 2 -197.637152008085650
|
|||
|
@@ 8 3 -197.634662730879825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.1765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4240 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5760 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.043058 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.043058 |
|
|||
|
| 6 3 | 1 1 | 6 | | -0.013623 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.013623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692166 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013023
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.8336 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.1664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1224
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.634201 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.634201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.271350 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.271350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.085244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1287 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.690485 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.690485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048114 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048114 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.037604 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.037604 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.041460 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.041460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197108
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033890
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.359089
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.072307 29.178955
|
|||
|
2 1.356638 36.915988
|
|||
|
3 1.359087 36.982627
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.634664717878223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.1790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4243 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.043075 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.043075 |
|
|||
|
| 6 3 | 1 1 | 6 | | -0.013621 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.013621 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692165 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.9510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.0490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.634659 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.634659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.270293 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.270293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8159
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.690484 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.690484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.048114 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.048114 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.037604 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.037604 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.041473 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.041473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197108
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033891
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.356638
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.072352 29.180182
|
|||
|
2 1.356656 36.916484
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -197.637095450554284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.1802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4243 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.043075 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.043075 |
|
|||
|
| 6 3 | 1 1 | 6 | | -0.013621 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.013621 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692165 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.9165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0110 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.9890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1352
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.634897 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.634897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.269753 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.269753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181120
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084827
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.072352
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.077324 29.315488
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.077324
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.077242 29.313237
|
|||
|
|
|||
|
Converged root to diff. 0.000083 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.916509628458641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.3132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0666
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.044015 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.044015 |
|
|||
|
| 6 3 | 1 1 | 6 | | -0.013677 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.013677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.692107 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.692107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199558
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.354357
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0783616441 29.3437130152
|
|||
|
2 1.2997177471 35.3671189797
|
|||
|
3 1.3168816344 35.8341721114
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.915389663658715
|
|||
|
@@ 8 2 -197.694033560711858
|
|||
|
@@ 8 3 -197.676869673418736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.3437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 97.8498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1437
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.096002 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.096002 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686143 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028455
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 33.9661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2023 % / 65.8316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.402499 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.402499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.559027 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.559027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.116561
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.8342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0828 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2389 % / 0.6783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.691564 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.691564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.023093 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.023093 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.020624 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.023095 |
|
|||
|
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.020624 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.023095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019154
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.316882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.079037 29.362103
|
|||
|
2 1.301402 35.412956
|
|||
|
3 1.316888 35.834334
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.676863724934975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.3621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0359 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 97.8382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.096308 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.096308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686101 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028537
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.4428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2048 % / 64.3524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.411379 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.411379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.552555 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.552555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.119068
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.160695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.8343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0830 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2386 % / 0.6783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3950
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.691572 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.691572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.023076 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.023076 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.020609 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.023158 |
|
|||
|
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.020609 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.023158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019152
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.301402
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.079312 29.369565
|
|||
|
2 1.302084 35.431521
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.302084
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.079300 29.369241
|
|||
|
2 1.302064 35.430960
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -197.691687446261199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.3692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 97.8361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.096359 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.096359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.686094 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.686094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028552
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.0652 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2059 % / 63.7289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | 0.415064 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.415064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.549806 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.549806 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159918
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.079300
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.083118 29.473149
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.083118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.083057 29.471475
|
|||
|
|
|||
|
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.910694496379421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 97.7640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.098220 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.098220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.685842 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197879
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6079666013
|
|||
|
Total MP2 energy: -198.9808821881
|
|||
|
Total CC2 energy: -198.9826382426
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.2459307 | 33.90350 | 273450.189 | 95.83 |
|
|||
|
| ^1Ag | 2 | 1.5214141 | 41.39978 | 333911.797 | 98.08 |
|
|||
|
| ^1Ag | 3 | 1.6117818 | 43.85881 | 353745.207 | 95.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.1501406 | 31.29692 | 252426.690 | 99.15 |
|
|||
|
| ^3Ag | 2 | 1.3922552 | 37.88519 | 305564.704 | 99.68 |
|
|||
|
| ^3Ag | 3 | 1.4614322 | 39.76759 | 320747.290 | 99.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4430116 | 12.05496 | 97229.814 | 97.75 |
|
|||
|
| ^1B3u | 2 | 1.2959121 | 35.26356 | 284419.834 | 96.48 |
|
|||
|
| ^1B3u | 3 | 1.7127915 | 46.60743 | 375914.285 | 97.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3765934 | 10.24763 | 82652.703 | 99.29 |
|
|||
|
| ^3B3u | 2 | 1.2682111 | 34.50978 | 278340.154 | 98.86 |
|
|||
|
| ^3B3u | 3 | 1.6859533 | 45.87712 | 370023.982 | 99.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4430116 | 12.05496 | 97229.814 | 97.75 |
|
|||
|
| ^1B2u | 2 | 1.2959121 | 35.26356 | 284419.834 | 96.48 |
|
|||
|
| ^1B2u | 3 | 1.7127915 | 46.60743 | 375914.285 | 97.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3765934 | 10.24763 | 82652.703 | 99.29 |
|
|||
|
| ^3B2u | 2 | 1.2682111 | 34.50978 | 278340.154 | 98.86 |
|
|||
|
| ^3B2u | 3 | 1.6859533 | 45.87712 | 370023.982 | 99.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.5100281 | 41.08995 | 331412.855 | 98.25 |
|
|||
|
| ^1B1g | 2 | 1.5214141 | 41.39978 | 333911.803 | 97.81 |
|
|||
|
| ^1B1g | 3 | 1.6849713 | 45.85040 | 369808.443 | 95.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.4614322 | 39.76759 | 320747.295 | 99.54 |
|
|||
|
| ^3B1g | 2 | 1.5103564 | 41.09889 | 331484.906 | 99.28 |
|
|||
|
| ^3B1g | 3 | 1.6662882 | 45.34201 | 365707.974 | 97.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8941152 | 24.33011 | 196235.599 | 97.55 |
|
|||
|
| ^1B1u | 2 | 1.3647901 | 37.13783 | 299536.807 | 97.74 |
|
|||
|
| ^1B1u | 3 | 1.4683398 | 39.95556 | 322263.333 | 96.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.6859196 | 18.66482 | 150541.945 | 99.53 |
|
|||
|
| ^3B1u | 2 | 1.2524775 | 34.08165 | 274887.041 | 99.45 |
|
|||
|
| ^3B1u | 3 | 1.3168496 | 35.83330 | 289015.078 | 99.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7491478 | 20.38535 | 164418.940 | 96.71 |
|
|||
|
| ^1B2g | 2 | 1.4665238 | 39.90614 | 321864.766 | 97.64 |
|
|||
|
| ^1B2g | 3 | 1.5290634 | 41.60793 | 335590.619 | 97.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6940417 | 18.88584 | 152324.551 | 99.11 |
|
|||
|
| ^3B2g | 2 | 1.4260857 | 38.80577 | 312989.628 | 99.34 |
|
|||
|
| ^3B2g | 3 | 1.5010098 | 40.84455 | 329433.564 | 99.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7491478 | 20.38535 | 164418.940 | 96.71 |
|
|||
|
| ^1B3g | 2 | 1.4665238 | 39.90614 | 321864.766 | 97.64 |
|
|||
|
| ^1B3g | 3 | 1.5290634 | 41.60793 | 335590.619 | 97.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6940417 | 18.88584 | 152324.551 | 99.11 |
|
|||
|
| ^3B3g | 2 | 1.4260857 | 38.80577 | 312989.628 | 99.34 |
|
|||
|
| ^3B3g | 3 | 1.5010098 | 40.84455 | 329433.564 | 99.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.3578097 | 36.94788 | 298004.791 | 97.86 |
|
|||
|
| ^1Au | 2 | 1.3647901 | 37.13783 | 299536.804 | 97.74 |
|
|||
|
| ^1Au | 3 | 1.8372977 | 49.99541 | 403240.229 | 95.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.3168498 | 35.83331 | 289015.128 | 99.27 |
|
|||
|
| ^3Au | 2 | 1.3582087 | 36.95874 | 298092.356 | 99.13 |
|
|||
|
| ^3Au | 3 | 1.8145237 | 49.37570 | 398241.922 | 98.22 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.7367074931
|
|||
|
2 ^1Ag -197.4612241355
|
|||
|
3 ^1Ag -197.3708564685
|
|||
|
1 ^3Ag -197.8324976038
|
|||
|
2 ^3Ag -197.5903829974
|
|||
|
3 ^3Ag -197.5212060432
|
|||
|
1 ^1B3u -198.5396266078
|
|||
|
2 ^1B3u -197.6867261143
|
|||
|
3 ^1B3u -197.2698467157
|
|||
|
1 ^3B3u -198.6060448127
|
|||
|
2 ^3B3u -197.7144271731
|
|||
|
3 ^3B3u -197.2966849134
|
|||
|
1 ^1B2u -198.5396266078
|
|||
|
2 ^1B2u -197.6867261143
|
|||
|
3 ^1B2u -197.2698467157
|
|||
|
1 ^3B2u -198.6060448127
|
|||
|
2 ^3B2u -197.7144271731
|
|||
|
3 ^3B2u -197.2966849134
|
|||
|
1 ^1B1g -197.4726101527
|
|||
|
2 ^1B1g -197.4612241091
|
|||
|
3 ^1B1g -197.2976669798
|
|||
|
1 ^3B1g -197.5212060196
|
|||
|
2 ^3B1g -197.4722818662
|
|||
|
3 ^3B1g -197.3163500914
|
|||
|
1 ^1B1u -198.0885230590
|
|||
|
2 ^1B1u -197.6178481167
|
|||
|
3 ^1B1u -197.5142984437
|
|||
|
1 ^3B1u -198.2967186656
|
|||
|
2 ^3B1u -197.7301607142
|
|||
|
3 ^3B1u -197.6657886404
|
|||
|
1 ^1B2g -198.2334904247
|
|||
|
2 ^1B2g -197.5161144469
|
|||
|
3 ^1B2g -197.4535748610
|
|||
|
1 ^3B2g -198.2885965166
|
|||
|
2 ^3B2g -197.5565525552
|
|||
|
3 ^3B2g -197.4816284659
|
|||
|
1 ^1B3g -198.2334904247
|
|||
|
2 ^1B3g -197.5161144469
|
|||
|
3 ^1B3g -197.4535748610
|
|||
|
1 ^3B3g -198.2885965166
|
|||
|
2 ^3B3g -197.5565525552
|
|||
|
3 ^3B3g -197.4816284659
|
|||
|
1 ^1Au -197.6248284944
|
|||
|
2 ^1Au -197.6178481287
|
|||
|
3 ^1Au -197.1453405568
|
|||
|
1 ^3Au -197.6657884146
|
|||
|
2 ^3Au -197.6244295217
|
|||
|
3 ^3Au -197.1681145180
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6079666013
|
|||
|
Total RSTAR energy: -198.9826382426
|
|||
|
Total CCSD energy: -198.9887549246
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0208924 | 27.77990 | 224059.992 | 0.56 |
|
|||
|
| ^1Ag | 2 | 1.0286857 | 27.99196 | 225770.416 | 9.97 |
|
|||
|
| ^1Ag | 3 | 1.2324395 | 33.53639 | 270489.208 | 90.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.1405055 | 31.03473 | 250312.032 | 98.89 |
|
|||
|
| ^3Ag | 2 | 1.3867471 | 37.73531 | 304355.816 | 99.62 |
|
|||
|
| ^3Ag | 3 | 1.4578803 | 39.67094 | 319967.735 | 99.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4415220 | 12.01443 | 96902.886 | 97.09 |
|
|||
|
| ^1B3u | 2 | 1.2902047 | 35.10826 | 283167.202 | 94.76 |
|
|||
|
| ^1B3u | 3 | 1.6462119 | 44.79570 | 361301.742 | 7.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3738503 | 10.17298 | 82050.650 | 99.17 |
|
|||
|
| ^3B3u | 2 | 1.2620379 | 34.34180 | 276985.295 | 98.54 |
|
|||
|
| ^3B3u | 3 | 1.6112749 | 43.84502 | 353633.965 | 25.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4415220 | 12.01443 | 96902.886 | 97.09 |
|
|||
|
| ^1B2u | 2 | 1.2902047 | 35.10826 | 283167.202 | 94.76 |
|
|||
|
| ^1B2u | 3 | 1.6462119 | 44.79570 | 361301.742 | 7.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3738503 | 10.17298 | 82050.650 | 99.17 |
|
|||
|
| ^3B2u | 2 | 1.2620379 | 34.34180 | 276985.295 | 98.54 |
|
|||
|
| ^3B2u | 3 | 1.6112749 | 43.84502 | 353633.965 | 25.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0208930 | 27.77991 | 224060.121 | 0.29 |
|
|||
|
| ^1B1g | 2 | 1.5082906 | 41.04267 | 331031.514 | 98.08 |
|
|||
|
| ^1B1g | 3 | 1.5209977 | 41.38845 | 333820.401 | 97.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9921807 | 26.99861 | 217758.490 | 1.14 |
|
|||
|
| ^3B1g | 2 | 1.4578811 | 39.67096 | 319967.916 | 99.51 |
|
|||
|
| ^3B1g | 3 | 1.5074201 | 41.01899 | 330840.470 | 99.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8914724 | 24.25820 | 195655.573 | 96.67 |
|
|||
|
| ^1B1u | 2 | 1.3639400 | 37.11470 | 299350.234 | 96.92 |
|
|||
|
| ^1B1u | 3 | 1.4622673 | 39.79032 | 320930.573 | 89.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.6800423 | 18.50489 | 149252.028 | 99.44 |
|
|||
|
| ^3B1u | 2 | 1.1856511 | 32.26321 | 260220.339 | 6.03 |
|
|||
|
| ^3B1u | 3 | 1.1877911 | 32.32144 | 260690.014 | 20.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7370888 | 20.05721 | 161772.288 | 93.91 |
|
|||
|
| ^1B2g | 2 | 1.4171711 | 38.56319 | 311033.105 | 10.29 |
|
|||
|
| ^1B2g | 3 | 1.4577274 | 39.66678 | 319934.186 | 88.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6882426 | 18.72803 | 151051.790 | 98.79 |
|
|||
|
| ^3B2g | 2 | 1.3526513 | 36.80751 | 296872.635 | 16.73 |
|
|||
|
| ^3B2g | 3 | 1.4174248 | 38.57009 | 311088.793 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7370888 | 20.05721 | 161772.288 | 93.91 |
|
|||
|
| ^1B3g | 2 | 1.4171711 | 38.56319 | 311033.105 | 10.29 |
|
|||
|
| ^1B3g | 3 | 1.4577274 | 39.66678 | 319934.186 | 88.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6882426 | 18.72803 | 151051.790 | 98.79 |
|
|||
|
| ^3B3g | 2 | 1.3526513 | 36.80751 | 296872.635 | 16.73 |
|
|||
|
| ^3B3g | 3 | 1.4174248 | 38.57009 | 311088.793 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.1805950 | 32.12562 | 259110.652 | 1.04 |
|
|||
|
| ^1Au | 2 | 1.3599938 | 37.00731 | 298484.135 | 96.95 |
|
|||
|
| ^1Au | 3 | 1.3639400 | 37.11470 | 299350.234 | 96.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.1856511 | 32.26321 | 260220.347 | 6.03 |
|
|||
|
| ^3Au | 2 | 1.3182882 | 35.87245 | 289330.806 | 98.96 |
|
|||
|
| ^3Au | 3 | 1.3543572 | 36.85393 | 297247.039 | 98.76 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.9678624769
|
|||
|
2 ^1Ag -197.9600692118
|
|||
|
3 ^1Ag -197.7563154009
|
|||
|
1 ^3Ag -197.8482493771
|
|||
|
2 ^3Ag -197.6020077790
|
|||
|
3 ^3Ag -197.5308746396
|
|||
|
1 ^1B3u -198.5472328856
|
|||
|
2 ^1B3u -197.6985502060
|
|||
|
3 ^1B3u -197.3425430449
|
|||
|
1 ^3B3u -198.6149046519
|
|||
|
2 ^3B3u -197.7267170486
|
|||
|
3 ^3B3u -197.3774800082
|
|||
|
1 ^1B2u -198.5472328856
|
|||
|
2 ^1B2u -197.6985502060
|
|||
|
3 ^1B2u -197.3425430449
|
|||
|
1 ^3B2u -198.6149046519
|
|||
|
2 ^3B2u -197.7267170486
|
|||
|
3 ^3B2u -197.3774800082
|
|||
|
1 ^1B1g -197.9678618875
|
|||
|
2 ^1B1g -197.4804643534
|
|||
|
3 ^1B1g -197.4677572505
|
|||
|
1 ^3B1g -197.9965742304
|
|||
|
2 ^3B1g -197.5308738143
|
|||
|
3 ^3B1g -197.4813348130
|
|||
|
1 ^1B1u -198.0972825309
|
|||
|
2 ^1B1u -197.6248148865
|
|||
|
3 ^1B1u -197.5264876272
|
|||
|
1 ^3B1u -198.3087126423
|
|||
|
2 ^3B1u -197.8031038079
|
|||
|
3 ^3B1u -197.8009638126
|
|||
|
1 ^1B2g -198.2516661401
|
|||
|
2 ^1B2g -197.5715838110
|
|||
|
3 ^1B2g -197.5310275025
|
|||
|
1 ^3B2g -198.3005123235
|
|||
|
2 ^3B2g -197.6361036597
|
|||
|
3 ^3B2g -197.5713300786
|
|||
|
1 ^1B3g -198.2516661401
|
|||
|
2 ^1B3g -197.5715838110
|
|||
|
3 ^1B3g -197.5310275025
|
|||
|
1 ^3B3g -198.3005123235
|
|||
|
2 ^3B3g -197.6361036597
|
|||
|
3 ^3B3g -197.5713300786
|
|||
|
1 ^1Au -197.8081599166
|
|||
|
2 ^1Au -197.6287611231
|
|||
|
3 ^1Au -197.6248148868
|
|||
|
1 ^3Au -197.8031037753
|
|||
|
2 ^3Au -197.6704667606
|
|||
|
3 ^3Au -197.6343977480
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6079666013
|
|||
|
Total RSTAR energy: -198.9887549246
|
|||
|
Total CC3 energy: -198.9937513078
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8946551 | 24.34480 | 196354.095 | 0.35 |
|
|||
|
| ^1Ag | 2 | 0.9131471 | 24.84800 | 200412.615 | 4.49 |
|
|||
|
| ^1Ag | 3 | 1.2197068 | 33.18991 | 267694.697 | 88.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.1405132 | 31.03494 | 250313.703 | 98.78 |
|
|||
|
| ^3Ag | 2 | 1.3855972 | 37.70402 | 304103.440 | 99.59 |
|
|||
|
| ^3Ag | 3 | 1.4565029 | 39.63346 | 319665.437 | 99.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4413265 | 12.00910 | 96859.965 | 96.80 |
|
|||
|
| ^1B3u | 2 | 1.2902501 | 35.10949 | 283177.161 | 93.55 |
|
|||
|
| ^1B3u | 3 | 1.5280798 | 41.58117 | 335374.748 | 1.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3740436 | 10.17824 | 82093.087 | 99.10 |
|
|||
|
| ^3B3u | 2 | 1.2621657 | 34.34528 | 277013.346 | 98.22 |
|
|||
|
| ^3B3u | 3 | 1.4978426 | 40.75837 | 328738.441 | 5.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4413265 | 12.00910 | 96859.965 | 96.80 |
|
|||
|
| ^1B2u | 2 | 1.2902501 | 35.10949 | 283177.161 | 93.55 |
|
|||
|
| ^1B2u | 3 | 1.5280798 | 41.58117 | 335374.748 | 1.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3740436 | 10.17824 | 82093.087 | 99.10 |
|
|||
|
| ^3B2u | 2 | 1.2621657 | 34.34528 | 277013.346 | 98.22 |
|
|||
|
| ^3B2u | 3 | 1.4978426 | 40.75837 | 328738.441 | 5.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8946546 | 24.34479 | 196353.994 | 0.18 |
|
|||
|
| ^1B1g | 2 | 1.5073989 | 41.01841 | 330835.805 | 97.91 |
|
|||
|
| ^1B1g | 3 | 1.5188124 | 41.32899 | 333340.784 | 95.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8596945 | 23.39348 | 188681.126 | 0.68 |
|
|||
|
| ^3B1g | 2 | 1.4565057 | 39.63354 | 319666.047 | 99.46 |
|
|||
|
| ^3B1g | 3 | 1.5025475 | 40.88640 | 329771.051 | 95.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.8870246 | 24.13717 | 194679.390 | 96.31 |
|
|||
|
| ^1B1u | 2 | 1.3566565 | 36.91650 | 297751.676 | 82.02 |
|
|||
|
| ^1B1u | 3 | 1.4056315 | 38.24918 | 308500.448 | 31.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.6791298 | 18.48006 | 149051.769 | 99.41 |
|
|||
|
| ^3B1u | 2 | 1.0830568 | 29.47147 | 237703.483 | 2.11 |
|
|||
|
| ^3B1u | 3 | 1.0873577 | 29.58851 | 238647.420 | 4.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7344527 | 19.98547 | 161193.732 | 92.25 |
|
|||
|
| ^1B2g | 2 | 1.2985179 | 35.33447 | 284991.728 | 4.56 |
|
|||
|
| ^1B2g | 3 | 1.4520489 | 39.51226 | 318687.887 | 93.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6872921 | 18.70217 | 150843.170 | 98.51 |
|
|||
|
| ^3B2g | 2 | 1.2282320 | 33.42189 | 269565.772 | 9.41 |
|
|||
|
| ^3B2g | 3 | 1.4143928 | 38.48759 | 310423.345 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7344527 | 19.98547 | 161193.732 | 92.25 |
|
|||
|
| ^1B3g | 2 | 1.2985179 | 35.33447 | 284991.728 | 4.56 |
|
|||
|
| ^1B3g | 3 | 1.4520489 | 39.51226 | 318687.887 | 93.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6872921 | 18.70217 | 150843.170 | 98.51 |
|
|||
|
| ^3B3g | 2 | 1.2282320 | 33.42189 | 269565.772 | 9.41 |
|
|||
|
| ^3B3g | 3 | 1.4143928 | 38.48759 | 310423.345 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.0772417 | 29.31324 | 236427.218 | 0.44 |
|
|||
|
| ^1Au | 2 | 1.3566559 | 36.91648 | 297751.541 | 82.01 |
|
|||
|
| ^1Au | 3 | 1.3590866 | 36.98263 | 298285.026 | 97.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.0830568 | 29.47148 | 237703.492 | 2.11 |
|
|||
|
| ^3Au | 2 | 1.3020639 | 35.43096 | 285769.983 | 36.07 |
|
|||
|
| ^3Au | 3 | 1.3168876 | 35.83433 | 289023.414 | 99.08 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.0990962161
|
|||
|
2 ^1Ag -198.0806042364
|
|||
|
3 ^1Ag -197.7740445101
|
|||
|
1 ^3Ag -197.8532381461
|
|||
|
2 ^3Ag -197.6081540704
|
|||
|
3 ^3Ag -197.5372483924
|
|||
|
1 ^1B3u -198.5524248318
|
|||
|
2 ^1B3u -197.7035012136
|
|||
|
3 ^1B3u -197.4656715056
|
|||
|
1 ^3B3u -198.6197076791
|
|||
|
2 ^3B3u -197.7315856213
|
|||
|
3 ^3B3u -197.4959087444
|
|||
|
1 ^1B2u -198.5524248318
|
|||
|
2 ^1B2u -197.7035012136
|
|||
|
3 ^1B2u -197.4656715056
|
|||
|
1 ^3B2u -198.6197076791
|
|||
|
2 ^3B2u -197.7315856213
|
|||
|
3 ^3B2u -197.4959087444
|
|||
|
1 ^1B1g -198.0990966739
|
|||
|
2 ^1B1g -197.4863524524
|
|||
|
3 ^1B1g -197.4749389281
|
|||
|
1 ^3B1g -198.1340568328
|
|||
|
2 ^3B1g -197.5372456165
|
|||
|
3 ^3B1g -197.4912038300
|
|||
|
1 ^1B1u -198.1067267298
|
|||
|
2 ^1B1u -197.6370948352
|
|||
|
3 ^1B1u -197.5881198301
|
|||
|
1 ^3B1u -198.3146214707
|
|||
|
2 ^3B1u -197.9106945383
|
|||
|
3 ^3B1u -197.9063936431
|
|||
|
1 ^1B2g -198.2592986165
|
|||
|
2 ^1B2g -197.6952334374
|
|||
|
3 ^1B2g -197.5417024386
|
|||
|
1 ^3B2g -198.3064592483
|
|||
|
2 ^3B2g -197.7655192650
|
|||
|
3 ^3B2g -197.5793584631
|
|||
|
1 ^1B3g -198.2592986165
|
|||
|
2 ^1B3g -197.6952334374
|
|||
|
3 ^1B3g -197.5417024386
|
|||
|
1 ^3B3g -198.3064592483
|
|||
|
2 ^3B3g -197.7655192650
|
|||
|
3 ^3B3g -197.5793584631
|
|||
|
1 ^1Au -197.9165096285
|
|||
|
2 ^1Au -197.6370954506
|
|||
|
3 ^1Au -197.6346647179
|
|||
|
1 ^3Au -197.9106944964
|
|||
|
2 ^3Au -197.6916874463
|
|||
|
3 ^3Au -197.6768637249
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1980.998 352.084
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:51:46 2019
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 33 minutes 1 second
|
|||
|
Total wall time used in DALTON: 5 minutes 52 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:51:46 2019
|
|||
|
Host name : nazare014.cluster
|