16307 lines
681 KiB
Plaintext
16307 lines
681 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 09:36:53 2019
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Host name : nazare079.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 1.100
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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 0.55000000 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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|
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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 0.5500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 0.582095 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 0.582095
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.218657 0.000000 1.000000 0.000000
|
|||
|
IC 3.218657 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 157015.48 MHz ( 5.237473 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 73.636363636364 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
|
|||
|
-26.697100 -2.324710 -0.502269
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-1.035475
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-1.035475
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.497319 -1.208242 -0.140761
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.424525
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.424525
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:36:53 2019
|
|||
|
Host name : nazare079.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 -191.898475340 7.56D+00 -1.92D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.912606
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -193.648928794 1.94D+00 -1.75D+00 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.899051
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -193.806701117 7.72D-01 -1.58D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.920864
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -193.825826252 8.34D-02 -1.91D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.914868
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -193.826359185 1.42D-02 -5.33D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.915000
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -193.826370234 8.71D-04 -1.10D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.914935
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -193.826370274 1.64D-04 -3.96D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.914939
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -193.826370275 7.95D-06 -8.20D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.914938
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -193.826370275 5.53D-07 -3.30D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -193.826370274606 5.53D-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 -26.71646244 -3.17150291 -1.21964654 1.05743754 1.48107648
|
|||
|
3.03158677 5.00915409 7.54953623
|
|||
|
|
|||
|
2 B3u -1.69557403 0.98467574 4.06129937
|
|||
|
|
|||
|
3 B2u -1.69557403 0.98467574 4.06129937
|
|||
|
|
|||
|
4 B1g 3.03158677
|
|||
|
|
|||
|
5 B1u -26.62906293 -1.19855929 0.85666390 2.76173870 3.56085183
|
|||
|
4.68801702 8.95782097 10.33880750
|
|||
|
|
|||
|
6 B2g -0.11502287 1.59474994 6.38712621
|
|||
|
|
|||
|
7 B3g -0.11502287 1.59474994 6.38712621
|
|||
|
|
|||
|
8 Au 4.68801702
|
|||
|
|
|||
|
E(LUMO) : 0.85666390 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.11502287 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.97168678 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: -193.826370274606
|
|||
|
@ Nuclear repulsion: 73.636363636364
|
|||
|
@ Electronic energy: -267.462733910970
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000552620
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:36:53 2019
|
|||
|
Host name : nazare079.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 0.7029 -0.0963 0.0422 -0.0894 0.3246 0.0000 -0.4635
|
|||
|
2 F :s 0.0029 0.5708 0.3427 -0.3264 1.4187 0.0000 -0.9100
|
|||
|
3 F :s 0.0011 -0.2175 0.1390 -0.0142 -1.8116 -0.0000 0.9184
|
|||
|
4 F :pz -0.0107 -0.4974 0.6872 0.4102 0.4358 0.0000 0.0831
|
|||
|
5 F :pz 0.0059 0.2247 -0.1957 -1.5118 -0.1716 0.0000 -0.7842
|
|||
|
6 F :dxx -0.0020 -0.0156 0.0140 0.0023 0.0897 -0.3020 -0.3542
|
|||
|
7 F :dyy -0.0020 -0.0156 0.0140 0.0023 0.0897 0.3020 -0.3542
|
|||
|
8 F :dzz 0.0017 0.0421 -0.0400 -0.0117 0.1480 -0.0000 0.4574
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.8577
|
|||
|
2 F :s 4.1273
|
|||
|
3 F :s -1.8063
|
|||
|
4 F :pz 0.1467
|
|||
|
5 F :pz 0.0603
|
|||
|
6 F :dxx -0.4737
|
|||
|
7 F :dyy -0.4737
|
|||
|
8 F :dzz -0.9516
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.7435 -0.6537 0.5457
|
|||
|
2 F :px -0.2338 0.9067 -0.3712
|
|||
|
3 F :dxz -0.0553 0.0642 0.6490
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.7435 -0.6537 0.5457
|
|||
|
2 F :py -0.2338 0.9067 -0.3712
|
|||
|
3 F :dyz -0.0553 0.0642 0.6490
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.6040
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7166 -0.0093 -0.0750 -0.5392 -0.3184 -0.0000 0.6393
|
|||
|
2 F :s 0.0283 0.5868 0.1098 -1.8714 -1.5619 -0.0000 3.7080
|
|||
|
3 F :s -0.0119 0.3085 7.8646 11.5923 8.1924 0.0000 4.6609
|
|||
|
4 F :pz -0.0183 0.3925 0.1359 -0.9309 0.2994 -0.0000 -1.2780
|
|||
|
5 F :pz 0.0077 -0.1336 -3.2890 -2.6427 -2.4547 -0.0000 -1.2847
|
|||
|
6 F :dxx -0.0016 0.0073 -0.0240 -0.0149 -0.2238 -0.4457 -0.7781
|
|||
|
7 F :dyy -0.0016 0.0073 -0.0240 -0.0149 -0.2238 0.4457 -0.7781
|
|||
|
8 F :dzz 0.0014 -0.0127 -0.0102 -0.1506 0.2573 0.0000 -0.2685
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s -1.6121
|
|||
|
2 F :s -4.4881
|
|||
|
3 F :s 7.4803
|
|||
|
4 F :pz 3.0184
|
|||
|
5 F :pz -2.6806
|
|||
|
6 F :dxx -0.1096
|
|||
|
7 F :dyy -0.1096
|
|||
|
8 F :dzz -0.8853
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.7859 -0.9684 1.4577
|
|||
|
2 F :px 0.5126 2.0302 -0.1544
|
|||
|
3 F :dxz 0.0273 -0.1289 -1.4407
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.7859 -0.9684 1.4577
|
|||
|
2 F :py 0.5126 2.0302 -0.1544
|
|||
|
3 F :dyz 0.0273 -0.1289 -1.4407
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.8914
|
|||
|
|
|||
|
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 09:36:53 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 35
|
|||
|
Number of t2 amplitudes : 2582
|
|||
|
Total number of amplitudes in ccsd : 2617
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -194.1521404779661566
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -194.1520589803563155
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -194.1530498474936337
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -194.1531420820845710
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -194.1531383862366340
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -194.1531384882772500
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -194.1531385047848630
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -194.1531384984316162
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -194.153138498432
|
|||
|
Final 2-norm of the CC vector function: 4.80718231D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -193.8263702746
|
|||
|
|
|||
|
Total MP2 energy: -194.1521404780
|
|||
|
|
|||
|
Total CC2 energy: -194.1531384984
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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. 32
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2073422924 32.8534549915
|
|||
|
2 1.3942736835 37.9401168958
|
|||
|
3 1.6068916000 43.7257447110
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -192.945796206030565
|
|||
|
@@ 1 2 -192.758864814924067
|
|||
|
@@ 1 3 -192.546246898445304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2642 %
|
|||
|
|
|||
|
Double Excitation Contribution : 0.7358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6147
|
|||
|
|
|||
|
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 | | 0.703897 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.703897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | 0.003793 |
|
|||
|
| 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | 0.005189 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | -0.003793 |
|
|||
|
| 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | -0.005189 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | -0.005145 |
|
|||
|
| 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.004944 |
|
|||
|
| 7 2 7 2 | 2 1 1 1 | 35 16 | 611 | 0.004394 |
|
|||
|
| 6 3 6 3 | 2 1 1 1 | 33 18 | 546 | -0.004394 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | 0.005145 |
|
|||
|
| 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | 0.004944 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.007131 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.007129 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | -0.013434 |
|
|||
|
| 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.008045 |
|
|||
|
| 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | 0.005076 |
|
|||
|
| 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.005076 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | 0.013434 |
|
|||
|
| 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.008045 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 15 5 | 740 | 0.004366 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | 0.008346 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | 0.005908 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | 0.004512 |
|
|||
|
| 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | 0.003757 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | -0.008543 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.005083 |
|
|||
|
| 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | 0.005237 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | 0.008631 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | 0.005019 |
|
|||
|
| 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | -0.005164 |
|
|||
|
| 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | -0.005073 |
|
|||
|
| 6 6 5 5 | 2 1 2 2 | 16 15 | 765 | -0.003445 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | 0.003542 |
|
|||
|
| 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.004587 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | -0.006205 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | 0.010262 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.003446 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.003432 |
|
|||
|
| 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | -0.005776 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | -0.006593 |
|
|||
|
| 5 5 6 6 | 3 3 1 1 | 19 19 | 820 | 0.004179 |
|
|||
|
| 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.006191 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 15 5 | 1016 | -0.004366 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | -0.008346 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | -0.005907 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | -0.004512 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | -0.008631 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | -0.005019 |
|
|||
|
| 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | 0.005164 |
|
|||
|
| 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | -0.003757 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | -0.008543 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | -0.005083 |
|
|||
|
| 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | 0.005237 |
|
|||
|
| 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | 0.005073 |
|
|||
|
| 7 7 5 5 | 2 1 2 2 | 16 15 | 1041 | 0.003445 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | -0.010262 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | -0.003541 |
|
|||
|
| 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | -0.004587 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | -0.006205 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.003445 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.003432 |
|
|||
|
| 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | 0.005776 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | -0.006593 |
|
|||
|
| 5 5 7 7 | 3 3 1 1 | 20 20 | 1116 | -0.004179 |
|
|||
|
| 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | 0.006191 |
|
|||
|
| 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | -0.004612 |
|
|||
|
| 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | -0.004960 |
|
|||
|
| 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | 0.004612 |
|
|||
|
| 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | 0.004960 |
|
|||
|
| 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | -0.005745 |
|
|||
|
| 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | 0.005745 |
|
|||
|
| 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | -0.007607 |
|
|||
|
| 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | 0.003699 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.006061 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.007197 |
|
|||
|
| 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | 0.007607 |
|
|||
|
| 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | -0.003699 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.006061 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.007197 |
|
|||
|
| 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.005210 |
|
|||
|
| 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.004868 |
|
|||
|
| 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004201 |
|
|||
|
| 2 5 6 1 | 1 3 1 3 | 33 15 | 1816 | -0.003591 |
|
|||
|
| 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | -0.005210 |
|
|||
|
| 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.004868 |
|
|||
|
| 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004201 |
|
|||
|
| 3 5 7 1 | 1 3 1 3 | 35 15 | 1883 | 0.003591 |
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | -0.014352 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | 0.010519 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | 1820 | 0.007804 |
|
|||
|
| 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | 0.007489 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.012162 |
|
|||
|
| 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | 0.014443 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | 0.014352 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | -0.010520 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.012162 |
|
|||
|
| 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | -0.014443 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | 1889 | -0.007804 |
|
|||
|
| 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | -0.007489 |
|
|||
|
| 2 1 6 5 | 1 1 1 2 | 33 28 | 1829 | 0.003888 |
|
|||
|
| 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | -0.007901 |
|
|||
|
| 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | 0.005343 |
|
|||
|
| 3 1 7 5 | 1 1 1 2 | 35 28 | 1896 | -0.003888 |
|
|||
|
| 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | 0.007901 |
|
|||
|
| 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | -0.005343 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.008636 |
|
|||
|
| 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | -0.012137 |
|
|||
|
| 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | 0.005699 |
|
|||
|
| 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | -0.008219 |
|
|||
|
| 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | 0.008219 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.008635 |
|
|||
|
| 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | 0.012137 |
|
|||
|
| 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | -0.005699 |
|
|||
|
| 5 6 2 1 | 4 1 1 3 | 10 5 | 1989 | -0.003472 |
|
|||
|
| 8 6 3 1 | 1 1 1 3 | 13 5 | 2022 | 0.003519 |
|
|||
|
| 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | 0.006474 |
|
|||
|
| 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | -0.004054 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | 0.003921 |
|
|||
|
| 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | 0.006857 |
|
|||
|
| 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | 0.004308 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.004987 |
|
|||
|
| 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | -0.006250 |
|
|||
|
| 8 7 2 1 | 1 1 1 3 | 7 5 | 2241 | -0.003519 |
|
|||
|
| 5 7 3 1 | 4 1 1 3 | 11 5 | 2275 | -0.003472 |
|
|||
|
| 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | -0.006474 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | -0.003921 |
|
|||
|
| 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | -0.006857 |
|
|||
|
| 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | -0.004054 |
|
|||
|
| 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | -0.004308 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.004986 |
|
|||
|
| 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | -0.006250 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9985
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199263
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.213546 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.417647 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.605901 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.605901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | 0.005138 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | 0.007890 |
|
|||
|
| 2 1 2 1 | 1 1 1 3 | 16 11 | 131 | -0.006556 |
|
|||
|
| 3 1 3 1 | 1 1 1 3 | 18 11 | 164 | -0.006556 |
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.016668 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.015007 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.007830 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | -0.007830 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | 169 | 0.004805 |
|
|||
|
| 5 2 5 2 | 1 1 2 1 | 26 16 | 341 | -0.011058 |
|
|||
|
| 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.005175 |
|
|||
|
| 5 3 5 3 | 1 1 2 1 | 26 18 | 343 | -0.011058 |
|
|||
|
| 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | -0.005175 |
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.015445 |
|
|||
|
| 5 5 5 5 | 2 1 2 2 | 27 26 | 377 | -0.005896 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.017246 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.017246 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | -0.012861 |
|
|||
|
| 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.007034 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | -0.020491 |
|
|||
|
| 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | -0.005526 |
|
|||
|
| 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.005526 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.012861 |
|
|||
|
| 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | -0.007034 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 15 5 | 740 | 0.006674 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | 0.010111 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | 0.009896 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | 0.010692 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | -0.010194 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 17 7 | 773 | 0.007441 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.011943 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | 0.010194 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | 0.011943 |
|
|||
|
| 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | -0.005202 |
|
|||
|
| 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.006035 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | -0.007853 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | 0.007853 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.009647 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.006847 |
|
|||
|
| 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | -0.010113 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | -0.013064 |
|
|||
|
| 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.005576 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | 900 | 0.013064 |
|
|||
|
| 8 5 7 6 | 1 3 1 1 | 23 19 | 902 | -0.005576 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 15 5 | 1016 | 0.006674 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.010111 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | 0.009896 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.010692 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.010194 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.011943 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.010194 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 18 8 | 1067 | 0.007441 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | 0.011943 |
|
|||
|
| 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.005202 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.007853 |
|
|||
|
| 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | 0.006035 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.007853 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | 1076 | 0.013064 |
|
|||
|
| 5 8 7 6 | 3 1 1 1 | 20 17 | 1113 | -0.005576 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.009649 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.006847 |
|
|||
|
| 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.010113 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.013064 |
|
|||
|
| 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | -0.005576 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.008429 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.007633 |
|
|||
|
| 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | -0.007285 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.007858 |
|
|||
|
| 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.007285 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.007858 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 28 13 | 1664 | 0.007194 |
|
|||
|
| 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | 0.013376 |
|
|||
|
| 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.006307 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.007966 |
|
|||
|
| 2 5 6 1 | 2 1 1 3 | 34 13 | 1847 | 0.013119 |
|
|||
|
| 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.006142 |
|
|||
|
| 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | 0.006307 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.007966 |
|
|||
|
| 3 5 7 1 | 2 1 1 3 | 36 13 | 1916 | 0.013119 |
|
|||
|
| 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | 0.006142 |
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | -0.013980 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | 1502 | -0.022275 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | 0.010906 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | 1820 | 0.011829 |
|
|||
|
| 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | 0.007815 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.009921 |
|
|||
|
| 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | 0.006572 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.013980 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.010906 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.009921 |
|
|||
|
| 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.006572 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | 1889 | 0.011829 |
|
|||
|
| 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.007815 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 28 28 | 1679 | 0.005059 |
|
|||
|
| 1 1 5 5 | 2 1 2 2 | 29 28 | 1707 | 0.006401 |
|
|||
|
| 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | -0.012241 |
|
|||
|
| 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.012241 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.007194 |
|
|||
|
| 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | -0.014233 |
|
|||
|
| 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | 0.005150 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.006114 |
|
|||
|
| 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | -0.012238 |
|
|||
|
| 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.012238 |
|
|||
|
| 3 2 7 6 | 2 2 1 1 | 36 34 | 1937 | 0.008274 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.007194 |
|
|||
|
| 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014233 |
|
|||
|
| 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.005150 |
|
|||
|
| 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | 0.007513 |
|
|||
|
| 1 5 6 2 | 2 1 1 1 | 19 7 | 2117 | 0.004755 |
|
|||
|
| 1 5 6 2 | 3 1 1 1 | 20 7 | 2136 | -0.004712 |
|
|||
|
| 4 5 7 2 | 1 1 1 1 | 23 7 | 2199 | 0.004712 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.004924 |
|
|||
|
| 1 1 6 6 | 3 1 1 1 | 20 18 | 2147 | -0.005025 |
|
|||
|
| 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | -0.007028 |
|
|||
|
| 4 1 7 6 | 1 1 1 1 | 23 18 | 2210 | 0.005025 |
|
|||
|
| 4 1 7 6 | 1 2 1 1 | 23 19 | 2211 | 0.007028 |
|
|||
|
| 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.007513 |
|
|||
|
| 4 5 6 3 | 1 1 1 1 | 18 8 | 2376 | 0.004712 |
|
|||
|
| 1 5 7 3 | 2 1 1 1 | 20 8 | 2413 | 0.004755 |
|
|||
|
| 1 5 7 3 | 3 1 1 1 | 21 8 | 2433 | 0.004712 |
|
|||
|
| 1 4 7 6 | 1 1 1 1 | 19 18 | 2404 | 0.005025 |
|
|||
|
| 1 4 7 6 | 2 1 1 1 | 20 18 | 2423 | 0.007028 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.004924 |
|
|||
|
| 1 1 7 7 | 3 1 1 1 | 21 19 | 2444 | 0.005025 |
|
|||
|
| 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.007028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198615
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.7257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6519
|
|||
|
|
|||
|
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 | | -0.869690 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.277197 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.277197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | -0.036068 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.060185 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.060185 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.049414 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.049415 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034845
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 32
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0955634903 29.8117990618
|
|||
|
2 1.1541412870 31.4057819944
|
|||
|
3 1.4837564920 40.3750679765
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -193.057575008099946
|
|||
|
@@ 1 2 -192.998997211384392
|
|||
|
@@ 1 3 -192.669382006480134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7877 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0880 % / 0.1243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 21.6812
|
|||
|
|
|||
|
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 | | 0.689885 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.689885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.002696 |
|
|||
|
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | 0.002858 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.002696 |
|
|||
|
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | 0.002858 |
|
|||
|
| 5 2 5 2 | 1 1 2 1 | 26 16 | (+) 341 | 0.002034 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.006422 |
|
|||
|
| 6 2 6 2 | 2 1 1 1 | 33 16 | (-) 544 | 0.002725 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002964 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.003232 |
|
|||
|
| 7 2 7 2 | 2 1 1 1 | 35 16 | (-) 611 | 0.002255 |
|
|||
|
| 5 3 5 3 | 1 1 2 1 | 26 18 | (+) 343 | 0.002034 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.003232 |
|
|||
|
| 6 3 6 3 | 2 1 1 1 | 33 18 | (-) 546 | 0.002255 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.006422 |
|
|||
|
| 7 3 7 3 | 2 1 1 1 | 35 18 | (-) 613 | 0.002725 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002964 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | 0.004485 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.002577 |
|
|||
|
| 6 5 6 5 | 1 4 1 2 | 32 29 | (+) 525 | 0.001911 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | 0.004485 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.002577 |
|
|||
|
| 7 5 7 5 | 1 4 1 2 | 34 29 | (+) 590 | -0.001911 |
|
|||
|
| 6 6 6 6 | 2 1 1 1 | 33 32 | (-) 560 | 0.002582 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.008643 |
|
|||
|
| 7 6 7 6 | 2 1 1 1 | 35 32 | (+) 627 | -0.002644 |
|
|||
|
| 7 6 7 6 | 2 1 1 1 | 35 32 | (-) 627 | 0.002446 |
|
|||
|
| 7 6 7 6 | 1 2 1 1 | 34 33 | (+) 594 | -0.002644 |
|
|||
|
| 7 6 7 6 | 1 2 1 1 | 34 33 | (-) 594 | -0.002446 |
|
|||
|
| 7 6 7 6 | 2 2 1 1 | 35 33 | (+) 628 | 0.001904 |
|
|||
|
| 7 7 7 7 | 2 1 1 1 | 35 34 | (-) 629 | 0.002582 |
|
|||
|
| 6 2 5 1 | 1 1 2 3 | 15 5 | (-) 740 | -0.001880 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003623 |
|
|||
|
| 5 2 6 1 | 3 2 1 2 | 19 4 | (+) 805 | 0.001981 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002675 |
|
|||
|
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.003232 |
|
|||
|
| 5 2 6 1 | 3 2 1 3 | 19 6 | (+) 807 | -0.002161 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | -0.004223 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (+) 744 | -0.002586 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.003632 |
|
|||
|
| 5 1 6 2 | 3 3 1 1 | 19 9 | (-) 810 | -0.002357 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (+) 747 | 0.002586 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.003632 |
|
|||
|
| 5 4 6 3 | 3 1 1 1 | 19 12 | (-) 813 | 0.002357 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | 0.002052 |
|
|||
|
| 5 6 6 5 | 3 1 1 2 | 19 15 | (-) 816 | -0.003274 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004424 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (+) 898 | 0.001911 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004424 |
|
|||
|
| 8 5 7 6 | 1 4 1 1 | 23 20 | (+) 903 | -0.002991 |
|
|||
|
| 7 3 5 1 | 1 1 2 3 | 15 5 | (-) 1016 | -0.001880 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003623 |
|
|||
|
| 5 3 7 1 | 3 2 1 2 | 20 4 | (+) 1100 | 0.001981 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002675 |
|
|||
|
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.003232 |
|
|||
|
| 5 3 7 1 | 3 2 1 3 | 20 6 | (+) 1102 | -0.002161 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (+) 1018 | 0.002586 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.003632 |
|
|||
|
| 5 4 7 2 | 3 1 1 1 | 20 7 | (-) 1103 | 0.002357 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | -0.004223 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (+) 1021 | 0.002586 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.003632 |
|
|||
|
| 5 1 7 3 | 3 3 1 1 | 20 10 | (-) 1106 | 0.002357 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (+) 1057 | 0.001911 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004424 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | 0.002052 |
|
|||
|
| 5 7 7 5 | 3 1 1 2 | 20 15 | (-) 1111 | -0.003274 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004424 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | -0.002874 |
|
|||
|
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002744 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | -0.002874 |
|
|||
|
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002744 |
|
|||
|
| 6 5 2 1 | 1 3 1 2 | 19 9 | (+) 1453 | -0.002215 |
|
|||
|
| 6 5 2 1 | 1 3 1 2 | 19 9 | (-) 1453 | 0.003519 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.002716 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.003271 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.003478 |
|
|||
|
| 6 5 2 1 | 1 3 1 3 | 19 15 | (+) 1459 | 0.002377 |
|
|||
|
| 7 5 3 1 | 1 3 1 2 | 21 9 | (+) 1492 | -0.002215 |
|
|||
|
| 7 5 3 1 | 1 3 1 2 | 21 9 | (-) 1492 | 0.003519 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.002716 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.003271 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.003478 |
|
|||
|
| 7 5 3 1 | 1 3 1 3 | 21 15 | (+) 1498 | 0.002377 |
|
|||
|
| 2 5 6 1 | 1 3 1 2 | 33 9 | (-) 1810 | -0.002209 |
|
|||
|
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003210 |
|
|||
|
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.001989 |
|
|||
|
| 2 5 6 1 | 2 2 1 3 | 34 14 | (-) 1848 | 0.001861 |
|
|||
|
| 3 5 7 1 | 1 3 1 2 | 35 9 | (-) 1877 | -0.002209 |
|
|||
|
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003210 |
|
|||
|
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.001989 |
|
|||
|
| 3 5 7 1 | 2 2 1 3 | 36 14 | (-) 1917 | 0.001861 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.009109 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | 0.004760 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.006156 |
|
|||
|
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.008063 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.005219 |
|
|||
|
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.006713 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | 0.004760 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.005219 |
|
|||
|
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.006713 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.006156 |
|
|||
|
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.008063 |
|
|||
|
| 2 1 6 5 | 1 2 1 2 | 33 29 | (+) 1830 | -0.003969 |
|
|||
|
| 2 1 6 5 | 1 2 1 2 | 33 29 | (-) 1830 | 0.003381 |
|
|||
|
| 2 1 6 5 | 2 2 1 2 | 34 29 | (-) 1863 | -0.002652 |
|
|||
|
| 3 1 7 5 | 1 2 1 2 | 35 29 | (+) 1897 | -0.003969 |
|
|||
|
| 3 1 7 5 | 1 2 1 2 | 35 29 | (-) 1897 | 0.003381 |
|
|||
|
| 3 1 7 5 | 2 2 1 2 | 36 29 | (-) 1932 | -0.002652 |
|
|||
|
| 2 2 6 6 | 2 1 1 1 | 34 33 | (-) 1867 | -0.003776 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.002374 |
|
|||
|
| 3 2 7 6 | 2 1 1 1 | 36 33 | (+) 1936 | -0.004198 |
|
|||
|
| 3 2 7 6 | 2 1 1 1 | 36 33 | (-) 1936 | -0.003436 |
|
|||
|
| 3 2 7 6 | 1 2 1 1 | 35 34 | (+) 1902 | -0.004198 |
|
|||
|
| 3 2 7 6 | 1 2 1 1 | 35 34 | (-) 1902 | 0.003436 |
|
|||
|
| 3 2 7 6 | 2 2 1 1 | 36 34 | (+) 1937 | 0.003808 |
|
|||
|
| 3 3 7 7 | 2 1 1 1 | 36 35 | (-) 1938 | -0.003776 |
|
|||
|
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002978 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.001862 |
|
|||
|
| 1 6 6 1 | 3 1 1 3 | 20 5 | (-) 2134 | -0.003046 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.001862 |
|
|||
|
| 4 6 7 1 | 1 1 1 3 | 23 5 | (-) 2197 | 0.003046 |
|
|||
|
| 4 1 7 6 | 1 3 1 1 | 23 20 | (+) 2212 | -0.002506 |
|
|||
|
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002978 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.001862 |
|
|||
|
| 4 7 6 1 | 1 1 1 3 | 18 5 | (-) 2373 | 0.003046 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.001862 |
|
|||
|
| 1 7 7 1 | 3 1 1 3 | 21 5 | (-) 2430 | 0.003046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199788
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.001843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.4058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0849 % / 0.1794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 19.4237
|
|||
|
|
|||
|
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 | | 0.704094 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.704094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.010398 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.011030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.3751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2326 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2286 % / 0.5389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3714
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.352597 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.906229 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.020135 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.028128 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.020135 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.028128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199231
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017520
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5495119035 14.9529795328
|
|||
|
2 1.6534845833 44.9936042827
|
|||
|
3 2.1642550755 58.8923763878
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -193.603626594980597
|
|||
|
@@ 2 2 -192.499653915084764
|
|||
|
@@ 2 3 -191.988883422931337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1602
|
|||
|
|
|||
|
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 | | 0.989483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.043667 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.028810 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.064906 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.9936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0363 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0658
|
|||
|
|
|||
|
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 | | 0.983736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.045048 |
|
|||
|
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.045424 |
|
|||
|
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.043867 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033668 |
|
|||
|
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035551 |
|
|||
|
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 58.8924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2439 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0464
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.963418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.082500 |
|
|||
|
| 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.071768 |
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.113948 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.089554 |
|
|||
|
| 5 1 2 5 | 4 1 1 2 | 10 28 | 1735 | -0.049909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194159
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047984
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5178543295 14.0915331250
|
|||
|
2 1.6153074815 43.9547524971
|
|||
|
3 2.1423872382 58.2973222646
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -193.635284168925153
|
|||
|
@@ 2 2 -192.537831016901833
|
|||
|
@@ 2 3 -192.010751260253443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1992 % / 0.4185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6835
|
|||
|
|
|||
|
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 | | 0.994749 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.030298 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025702 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.9548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4165 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1522 % / 0.4313 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0531
|
|||
|
|
|||
|
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 | | 0.984181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.015755 |
|
|||
|
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.023351 |
|
|||
|
| 6 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.016935 |
|
|||
|
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.021548 |
|
|||
|
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016470 |
|
|||
|
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017127 |
|
|||
|
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.016384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 58.2973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3546 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4390 % / 1.2064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7314
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.937527 |
|
|||
|
| 6 5 | 1 2 | 15 | | -0.304519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 3 1 | 1 1 1 3 | 12 11 | (-) 242 | 0.038427 |
|
|||
|
| 6 1 5 1 | 2 1 1 3 | 14 11 | (+) 244 | -0.030541 |
|
|||
|
| 6 1 5 1 | 2 1 1 3 | 14 11 | (-) 244 | 0.034504 |
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.047942 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.031871 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.036537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025655
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5495119190 14.9529799569
|
|||
|
2 1.6534844750 44.9936013331
|
|||
|
3 2.1642555710 58.8923898722
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -193.603626579393932
|
|||
|
@@ 3 2 -192.499654023479678
|
|||
|
@@ 3 3 -191.988882927387067
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1602
|
|||
|
|
|||
|
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 | | 0.989483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056952 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.028810 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.064907 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.043667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.9936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0658
|
|||
|
|
|||
|
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 | | 0.983737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.043868 |
|
|||
|
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.045424 |
|
|||
|
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.045049 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033508 |
|
|||
|
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035550 |
|
|||
|
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 58.8924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0472
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.963430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.071767 |
|
|||
|
| 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.082500 |
|
|||
|
| 7 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.049907 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.089575 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.113839 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194161
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047974
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5178542568 14.0915311474
|
|||
|
2 1.6153075275 43.9547537473
|
|||
|
3 2.1423856201 58.2972782343
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -193.635284241600885
|
|||
|
@@ 3 2 -192.537830970960101
|
|||
|
@@ 3 3 -192.010752878338138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1992 % / 0.4185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6835
|
|||
|
|
|||
|
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 | | 0.994749 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028036 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.030298 |
|
|||
|
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199381
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.9548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4165 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1522 % / 0.4313 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0532
|
|||
|
|
|||
|
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 | | 0.984182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 4 3 1 2 | 11 8 | (+) 172 | -0.016935 |
|
|||
|
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.021548 |
|
|||
|
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.015756 |
|
|||
|
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.023351 |
|
|||
|
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016384 |
|
|||
|
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017127 |
|
|||
|
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 58.2973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3532 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4389 % / 1.2079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7281
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.937522 |
|
|||
|
| 7 5 | 1 2 | 15 | | 0.304517 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 3 | 1 13 | (+) 277 | 0.030541 |
|
|||
|
| 3 1 1 1 | 1 3 1 3 | 1 13 | (-) 277 | -0.034504 |
|
|||
|
| 3 1 1 1 | 1 3 2 3 | 3 13 | (-) 279 | -0.038428 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.036561 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.048072 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.031865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198346
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025666
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.421
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1934578549 32.4756402286
|
|||
|
2 1.2073422626 32.8534541809
|
|||
|
3 1.9434097902 52.8828704777
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -192.959680643514048
|
|||
|
@@ 4 2 -192.945796235816402
|
|||
|
@@ 4 3 -192.209728708261053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 0.8060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0935
|
|||
|
|
|||
|
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 | | -0.703178 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.703178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | -0.004679 |
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.008289 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005927 |
|
|||
|
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004496 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008620 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.003752 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008620 |
|
|||
|
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005054 |
|
|||
|
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005054 |
|
|||
|
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005208 |
|
|||
|
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005208 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | 0.004679 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.008289 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.003752 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008620 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008620 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | 0.004566 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010233 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010233 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005927 |
|
|||
|
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.004496 |
|
|||
|
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005054 |
|
|||
|
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005054 |
|
|||
|
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005208 |
|
|||
|
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005208 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010233 |
|
|||
|
| 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | -0.004566 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010233 |
|
|||
|
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006572 |
|
|||
|
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004500 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006572 |
|
|||
|
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006189 |
|
|||
|
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004500 |
|
|||
|
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006572 |
|
|||
|
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006572 |
|
|||
|
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006189 |
|
|||
|
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006189 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006189 |
|
|||
|
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004599 |
|
|||
|
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004599 |
|
|||
|
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.004941 |
|
|||
|
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.004941 |
|
|||
|
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005727 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.003761 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.005159 |
|
|||
|
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.004941 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.007078 |
|
|||
|
| 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | -0.004266 |
|
|||
|
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004599 |
|
|||
|
| 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.005078 |
|
|||
|
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.005850 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.004350 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005727 |
|
|||
|
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.006523 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.003761 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.005159 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.011946 |
|
|||
|
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.004941 |
|
|||
|
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004599 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.011946 |
|
|||
|
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005727 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.004350 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.011946 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.011946 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.007078 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005727 |
|
|||
|
| 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | 0.005078 |
|
|||
|
| 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | 0.004266 |
|
|||
|
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.006523 |
|
|||
|
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.005850 |
|
|||
|
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006424 |
|
|||
|
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.003905 |
|
|||
|
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.003905 |
|
|||
|
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006833 |
|
|||
|
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.006833 |
|
|||
|
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006424 |
|
|||
|
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004289 |
|
|||
|
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.003905 |
|
|||
|
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.006833 |
|
|||
|
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.003905 |
|
|||
|
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.006833 |
|
|||
|
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.004289 |
|
|||
|
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006214 |
|
|||
|
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.006214 |
|
|||
|
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.006214 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.006214 |
|
|||
|
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1632 | 0.003659 |
|
|||
|
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.010599 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.010422 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.006019 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.007132 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.012718 |
|
|||
|
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.003689 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.010422 |
|
|||
|
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007524 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.012718 |
|
|||
|
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.010599 |
|
|||
|
| 4 5 5 1 | 1 3 2 3 | 9 15 | 1704 | -0.003659 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.011895 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.012718 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.006019 |
|
|||
|
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.007524 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.012718 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.011895 |
|
|||
|
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.003689 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.007132 |
|
|||
|
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | 0.003863 |
|
|||
|
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007561 |
|
|||
|
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | -0.005150 |
|
|||
|
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005047 |
|
|||
|
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009223 |
|
|||
|
| 7 1 2 5 | 1 3 1 2 | 4 30 | 1894 | -0.003854 |
|
|||
|
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | 0.005123 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010667 |
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.006534 |
|
|||
|
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009103 |
|
|||
|
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | 0.005123 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.004678 |
|
|||
|
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005047 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.006534 |
|
|||
|
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.010294 |
|
|||
|
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004190 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.004678 |
|
|||
|
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005325 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.010667 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009223 |
|
|||
|
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.010294 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.006534 |
|
|||
|
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009103 |
|
|||
|
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | -0.003863 |
|
|||
|
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007561 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.006534 |
|
|||
|
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004190 |
|
|||
|
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005325 |
|
|||
|
| 4 3 5 7 | 1 1 2 1 | 9 35 | 1964 | 0.003854 |
|
|||
|
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | 0.005150 |
|
|||
|
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | -0.005123 |
|
|||
|
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | -0.005123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9978
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199192
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 0.8640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7120
|
|||
|
|
|||
|
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 | | 0.703443 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.703443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004363 |
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.008341 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005908 |
|
|||
|
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004509 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008538 |
|
|||
|
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.003754 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008625 |
|
|||
|
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005079 |
|
|||
|
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005015 |
|
|||
|
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005234 |
|
|||
|
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005161 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | 0.004363 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.008341 |
|
|||
|
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.003754 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008625 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008538 |
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | -0.010140 |
|
|||
|
| 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | 0.004583 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010256 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.006201 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.005908 |
|
|||
|
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004509 |
|
|||
|
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005015 |
|
|||
|
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005079 |
|
|||
|
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005161 |
|
|||
|
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005234 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.006201 |
|
|||
|
| 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004583 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010256 |
|
|||
|
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006589 |
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.006885 |
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005771 |
|
|||
|
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006187 |
|
|||
|
| 5 5 7 6 | 6 1 1 1 | 23 17 | 391 | 0.005166 |
|
|||
|
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005771 |
|
|||
|
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006589 |
|
|||
|
| 5 5 7 6 | 1 3 1 1 | 18 19 | 432 | -0.004316 |
|
|||
|
| 5 5 7 6 | 2 4 1 1 | 19 20 | 456 | 0.008354 |
|
|||
|
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006187 |
|
|||
|
| 5 5 7 6 | 3 5 1 1 | 20 21 | 480 | 0.005194 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.003790 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.005185 |
|
|||
|
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.004957 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.007125 |
|
|||
|
| 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | -0.004212 |
|
|||
|
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004609 |
|
|||
|
| 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.005119 |
|
|||
|
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.006036 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.004636 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005742 |
|
|||
|
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.007076 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.003790 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.005185 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.016380 |
|
|||
|
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.004957 |
|
|||
|
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004609 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.010477 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.004636 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.010477 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.016380 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.007125 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005742 |
|
|||
|
| 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | -0.005119 |
|
|||
|
| 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | -0.004212 |
|
|||
|
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.007076 |
|
|||
|
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | -0.006036 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 5 5 | 1081 | -0.005914 |
|
|||
|
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006471 |
|
|||
|
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.003919 |
|
|||
|
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006853 |
|
|||
|
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.004052 |
|
|||
|
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006471 |
|
|||
|
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004305 |
|
|||
|
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.004052 |
|
|||
|
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.003919 |
|
|||
|
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006853 |
|
|||
|
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.004305 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.009972 |
|
|||
|
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006245 |
|
|||
|
| 1 1 7 6 | 5 1 1 1 | 23 18 | 1398 | 0.005334 |
|
|||
|
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006245 |
|
|||
|
| 1 1 7 6 | 2 4 1 1 | 20 21 | 1464 | 0.005320 |
|
|||
|
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.009882 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.010513 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.006057 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.007193 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.012797 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.010513 |
|
|||
|
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007602 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.015889 |
|
|||
|
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009882 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012037 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.015889 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006057 |
|
|||
|
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.007602 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.012797 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.012037 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.007193 |
|
|||
|
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | 0.003888 |
|
|||
|
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007896 |
|
|||
|
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005206 |
|
|||
|
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009009 |
|
|||
|
| 7 1 2 5 | 1 3 1 2 | 4 30 | 1894 | -0.003911 |
|
|||
|
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | 0.005117 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010939 |
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.006576 |
|
|||
|
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009418 |
|
|||
|
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | 0.006274 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.004864 |
|
|||
|
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005206 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010668 |
|
|||
|
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.010923 |
|
|||
|
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004198 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.004864 |
|
|||
|
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005340 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.010939 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009009 |
|
|||
|
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010923 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.006576 |
|
|||
|
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009418 |
|
|||
|
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.003888 |
|
|||
|
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007896 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010668 |
|
|||
|
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004198 |
|
|||
|
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005340 |
|
|||
|
| 4 3 5 7 | 1 1 2 1 | 9 35 | 1964 | -0.003911 |
|
|||
|
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.006274 |
|
|||
|
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.005117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9984
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199134
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 52.8829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0077
|
|||
|
|
|||
|
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 | | 0.005255 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.005255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.999970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199994
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1541412870 31.4057819944
|
|||
|
2 1.1937908440 32.4847013221
|
|||
|
3 1.9434087799 52.8828429877
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -192.998997211384392
|
|||
|
@@ 4 2 -192.959347654442041
|
|||
|
@@ 4 3 -192.209729718500682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.4058 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0849 % / 0.1794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 19.4237
|
|||
|
|
|||
|
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 | | 0.704094 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.704094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 1 2 3 | 15 5 | (-) 107 | 0.002346 |
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004109 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004204 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.002655 |
|
|||
|
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002249 |
|
|||
|
| 5 2 7 1 | 2 2 1 2 | 19 4 | (+) 88 | 0.002111 |
|
|||
|
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.003360 |
|
|||
|
| 5 2 7 1 | 2 2 1 3 | 19 6 | (+) 134 | -0.002136 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003118 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004241 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004494 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003105 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004218 |
|
|||
|
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002496 |
|
|||
|
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002515 |
|
|||
|
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002596 |
|
|||
|
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002603 |
|
|||
|
| 3 6 1 5 | 1 1 3 2 | 5 15 | (-) 327 | -0.002346 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004109 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004494 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003105 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004218 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003118 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004241 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003061 |
|
|||
|
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.003744 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003064 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002405 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005045 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004204 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002655 |
|
|||
|
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002249 |
|
|||
|
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.003360 |
|
|||
|
| 3 5 1 6 | 2 4 2 1 | 4 20 | (+) 441 | 0.002111 |
|
|||
|
| 3 5 1 6 | 2 4 3 1 | 6 20 | (+) 443 | -0.002136 |
|
|||
|
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002515 |
|
|||
|
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002496 |
|
|||
|
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002603 |
|
|||
|
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002596 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002405 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005045 |
|
|||
|
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003061 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003744 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003064 |
|
|||
|
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.002219 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002952 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003262 |
|
|||
|
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.002219 |
|
|||
|
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003262 |
|
|||
|
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003085 |
|
|||
|
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | -0.003030 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003085 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004648 |
|
|||
|
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005341 |
|
|||
|
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005341 |
|
|||
|
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004648 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002359 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.002558 |
|
|||
|
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002453 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.003497 |
|
|||
|
| 4 5 1 5 | 1 4 2 2 | 2 29 | (-) 895 | 0.002116 |
|
|||
|
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002290 |
|
|||
|
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003330 |
|
|||
|
| 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | 0.002568 |
|
|||
|
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | 0.002642 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.002079 |
|
|||
|
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005301 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | 0.002229 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002850 |
|
|||
|
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | 0.003163 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002359 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.002558 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.006526 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.006643 |
|
|||
|
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002453 |
|
|||
|
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002290 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.003755 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006526 |
|
|||
|
| 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | 0.002686 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.002079 |
|
|||
|
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005301 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.003755 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.006643 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.003497 |
|
|||
|
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003330 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002229 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002850 |
|
|||
|
| 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | 0.002568 |
|
|||
|
| 8 7 5 7 | 1 1 2 1 | 9 34 | (-) 967 | 0.002116 |
|
|||
|
| 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | -0.002686 |
|
|||
|
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | 0.003163 |
|
|||
|
| 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | 0.002642 |
|
|||
|
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003194 |
|
|||
|
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003355 |
|
|||
|
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003194 |
|
|||
|
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002139 |
|
|||
|
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003355 |
|
|||
|
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002139 |
|
|||
|
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003076 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002797 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003076 |
|
|||
|
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005178 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005127 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.002969 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.003637 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.003508 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004740 |
|
|||
|
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002641 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005127 |
|
|||
|
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002306 |
|
|||
|
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003709 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006290 |
|
|||
|
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005178 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006263 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006290 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.002969 |
|
|||
|
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002306 |
|
|||
|
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003709 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004740 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006263 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.003637 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.003508 |
|
|||
|
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002641 |
|
|||
|
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004572 |
|
|||
|
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003522 |
|
|||
|
| 8 1 1 5 | 1 3 2 2 | 2 30 | (-) 1892 | 0.002510 |
|
|||
|
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002407 |
|
|||
|
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004353 |
|
|||
|
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002942 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005396 |
|
|||
|
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004142 |
|
|||
|
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002542 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.002199 |
|
|||
|
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002407 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003166 |
|
|||
|
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004085 |
|
|||
|
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.004943 |
|
|||
|
| 3 1 6 5 | 1 2 1 2 | 10 29 | (-) 1887 | 0.002076 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.002199 |
|
|||
|
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002628 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005396 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004353 |
|
|||
|
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.004943 |
|
|||
|
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004142 |
|
|||
|
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004572 |
|
|||
|
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003522 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003166 |
|
|||
|
| 7 3 2 7 | 1 1 1 1 | 4 35 | (-) 1959 | 0.002076 |
|
|||
|
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002628 |
|
|||
|
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002942 |
|
|||
|
| 3 3 6 7 | 2 1 1 1 | 11 35 | (-) 1966 | 0.002510 |
|
|||
|
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004085 |
|
|||
|
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9967
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7029 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0901 % / 0.2070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.3183
|
|||
|
|
|||
|
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 | | 0.705033 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.705033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004173 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004397 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002752 |
|
|||
|
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002268 |
|
|||
|
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.003549 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003148 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004277 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004583 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003148 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004277 |
|
|||
|
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002502 |
|
|||
|
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002502 |
|
|||
|
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002579 |
|
|||
|
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002579 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004173 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004583 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003148 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004277 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003148 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004277 |
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.005072 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003134 |
|
|||
|
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003796 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003101 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | -0.002259 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003101 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004397 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002752 |
|
|||
|
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002268 |
|
|||
|
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.003549 |
|
|||
|
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002502 |
|
|||
|
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002502 |
|
|||
|
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002579 |
|
|||
|
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002579 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002259 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003101 |
|
|||
|
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003134 |
|
|||
|
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003796 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003101 |
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.003385 |
|
|||
|
| 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.004512 |
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002883 |
|
|||
|
| 5 5 7 6 | 6 1 1 1 | 23 17 | (-) 391 | 0.002598 |
|
|||
|
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002883 |
|
|||
|
| 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | -0.002706 |
|
|||
|
| 5 5 7 6 | 2 4 1 1 | 19 20 | (-) 456 | -0.004182 |
|
|||
|
| 5 5 7 6 | 3 5 1 1 | 20 21 | (-) 480 | -0.002598 |
|
|||
|
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 596 | 0.002306 |
|
|||
|
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 701 | -0.002369 |
|
|||
|
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 598 | -0.002306 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005032 |
|
|||
|
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005135 |
|
|||
|
| 7 1 6 1 | 2 3 1 2 | 11 8 | (-) 631 | 0.002477 |
|
|||
|
| 6 1 7 1 | 2 3 1 2 | 13 8 | (-) 633 | -0.002477 |
|
|||
|
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005135 |
|
|||
|
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005032 |
|
|||
|
| 7 3 6 3 | 1 2 1 1 | 10 19 | (+) 773 | 0.002369 |
|
|||
|
| 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002871 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002391 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.002586 |
|
|||
|
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002477 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.003548 |
|
|||
|
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002306 |
|
|||
|
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003371 |
|
|||
|
| 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | -0.002593 |
|
|||
|
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | -0.002748 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.002298 |
|
|||
|
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.005420 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | -0.002259 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002871 |
|
|||
|
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.003455 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002391 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.002586 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.006804 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.008933 |
|
|||
|
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002477 |
|
|||
|
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002306 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.003048 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006804 |
|
|||
|
| 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002871 |
|
|||
|
| 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | -0.002944 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.002298 |
|
|||
|
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005420 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.003048 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008933 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.003548 |
|
|||
|
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003371 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002259 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002871 |
|
|||
|
| 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | 0.002593 |
|
|||
|
| 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | -0.002944 |
|
|||
|
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | 0.003455 |
|
|||
|
| 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | 0.002748 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 5 5 | (-) 1081 | -0.002958 |
|
|||
|
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003238 |
|
|||
|
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003238 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.004938 |
|
|||
|
| 1 1 7 6 | 5 1 1 1 | 23 18 | (-) 1398 | 0.002659 |
|
|||
|
| 1 1 7 6 | 2 4 1 1 | 20 21 | (-) 1464 | -0.002659 |
|
|||
|
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.004885 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005228 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.003018 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.003706 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.003578 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004830 |
|
|||
|
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | -0.002697 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005228 |
|
|||
|
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002355 |
|
|||
|
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003775 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007932 |
|
|||
|
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004885 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006401 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007932 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003018 |
|
|||
|
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002355 |
|
|||
|
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003775 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004830 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.006401 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.003706 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.003578 |
|
|||
|
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002697 |
|
|||
|
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004833 |
|
|||
|
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003807 |
|
|||
|
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002538 |
|
|||
|
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004363 |
|
|||
|
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | -0.003014 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005642 |
|
|||
|
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004399 |
|
|||
|
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | 0.003143 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.002354 |
|
|||
|
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002538 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005274 |
|
|||
|
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004804 |
|
|||
|
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005352 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002354 |
|
|||
|
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | 0.002669 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005642 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004363 |
|
|||
|
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005352 |
|
|||
|
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004399 |
|
|||
|
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004833 |
|
|||
|
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003807 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.005274 |
|
|||
|
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002669 |
|
|||
|
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.003014 |
|
|||
|
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004804 |
|
|||
|
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.003143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199703
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 52.8828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0237 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0154
|
|||
|
|
|||
|
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 | | -0.003526 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.003526 |
|
|||
|
| 6 7 | 1 1 | 12 | | -0.010241 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.010241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.999881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199976
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 35
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6133044843 16.6888639598
|
|||
|
2 0.6788121564 18.4714183934
|
|||
|
3 1.5575098910 42.3820000561
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -193.539834014136858
|
|||
|
@@ 5 2 -193.474326342060124
|
|||
|
@@ 5 3 -192.595628607382650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6889 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.0287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8087
|
|||
|
|
|||
|
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 | | -0.703291 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.703291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.020759 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.032817 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.020759 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.1250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3751
|
|||
|
|
|||
|
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 | | 0.701779 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.701779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.025355 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033589 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.025355 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.033589 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.3820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1816 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 28 | | 0.318182 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.930872 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.058783 |
|
|||
|
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.063328 |
|
|||
|
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.063328 |
|
|||
|
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.039118 |
|
|||
|
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.034292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197161
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033576
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 35
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5443088009 14.8113959106
|
|||
|
2 0.5846844037 15.9100719500
|
|||
|
3 1.4865687302 40.4515928716
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -193.608829697516967
|
|||
|
@@ 5 2 -193.568454094755879
|
|||
|
@@ 5 3 -192.666569768247200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0903 % / 0.1952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.6883
|
|||
|
|
|||
|
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 | | 0.703982 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.703982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012038 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199714
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6836 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0895 % / 0.2269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.7502
|
|||
|
|
|||
|
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 | | 0.705594 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.705594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.012291 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012312 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.012291 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.012312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.4516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2350 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2647 % / 0.5003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 28 | | 0.410667 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.894834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.025171 |
|
|||
|
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.029071 |
|
|||
|
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.025171 |
|
|||
|
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.029071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199234
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017492
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7013719490 19.0853015773
|
|||
|
2 1.0575239935 28.7766916984
|
|||
|
3 1.6224498082 44.1491050911
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -193.451766549471159
|
|||
|
@@ 6 2 -193.095614504932740
|
|||
|
@@ 6 3 -192.530688690276776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4206 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8941
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 18 | | 0.989608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.025349 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.027591 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.057591 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.047865 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.030551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.2141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0202
|
|||
|
|
|||
|
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 | | 0.990521 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.031061 |
|
|||
|
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.024230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.1491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5696 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 16 | | 0.982402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | 0.045950 |
|
|||
|
| 5 5 1 6 | 2 6 2 1 | 8 22 | 764 | 0.033244 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.039980 |
|
|||
|
| 5 8 1 7 | 6 1 3 1 | 18 23 | 810 | 0.033460 |
|
|||
|
| 6 5 1 5 | 1 6 3 1 | 5 25 | 1385 | -0.039901 |
|
|||
|
| 5 5 2 5 | 2 5 1 1 | 8 24 | 1365 | 0.033385 |
|
|||
|
| 5 5 2 5 | 1 6 1 1 | 7 25 | 1387 | -0.037891 |
|
|||
|
| 3 5 6 7 | 2 4 1 1 | 11 21 | 2203 | 0.039290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031179
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6865165332 18.6810651502
|
|||
|
2 1.0101598082 27.4878466543
|
|||
|
3 1.6068530518 43.7246957602
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -193.466621965275323
|
|||
|
@@ 6 2 -193.142978690234372
|
|||
|
@@ 6 3 -192.546285446677530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5242 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1345 % / 0.3413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4625
|
|||
|
|
|||
|
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 | | 0.996311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.025219 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.020592 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.023939 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.015299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199524
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6120 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1266 % / 0.2614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.0231
|
|||
|
|
|||
|
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 | | 0.991008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.014297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199612
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.7247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3377 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1239 % / 0.5385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 16 | | 0.983690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 2 6 2 1 | 8 22 | (-) 764 | 0.016430 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.019789 |
|
|||
|
| 5 8 1 7 | 6 1 3 1 | 18 23 | (-) 810 | 0.016490 |
|
|||
|
| 6 5 1 5 | 1 6 3 1 | 5 25 | (-) 1385 | 0.020336 |
|
|||
|
| 5 5 2 5 | 2 5 1 1 | 8 24 | (-) 1365 | -0.016280 |
|
|||
|
| 5 5 2 5 | 1 6 1 1 | 7 25 | (-) 1387 | 0.018841 |
|
|||
|
| 3 5 6 7 | 2 4 1 1 | 11 21 | (-) 2203 | -0.018966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016277
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 20
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.823
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7013717978 19.0852974635
|
|||
|
2 1.0575240758 28.7766939383
|
|||
|
3 1.6224496221 44.1491000273
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -193.451766700647028
|
|||
|
@@ 7 2 -193.095614422615057
|
|||
|
@@ 7 3 -192.530688876368941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4206 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8941
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 19 | | 0.989608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.027589 |
|
|||
|
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.025349 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.030551 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.047866 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.057591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.2141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0202
|
|||
|
|
|||
|
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 | | 0.990521 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.024230 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.031060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.1491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5699 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4301 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 16 | | -0.982402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | -0.045951 |
|
|||
|
| 5 5 1 7 | 2 5 2 1 | 8 22 | 764 | -0.033460 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.039977 |
|
|||
|
| 5 5 1 7 | 6 6 3 1 | 18 23 | 810 | -0.033244 |
|
|||
|
| 7 5 1 5 | 1 6 3 1 | 5 25 | 1684 | 0.037891 |
|
|||
|
| 8 5 2 5 | 1 6 1 1 | 7 25 | 1686 | 0.039900 |
|
|||
|
| 5 5 3 5 | 1 5 1 1 | 8 24 | 1664 | -0.033386 |
|
|||
|
| 8 5 1 6 | 1 2 3 1 | 3 18 | 2156 | -0.039259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031177
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 20
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6865165443 18.6810654542
|
|||
|
2 1.0101600047 27.4878520003
|
|||
|
3 1.6068539859 43.7247211794
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -193.466621954102607
|
|||
|
@@ 7 2 -193.142978493772461
|
|||
|
@@ 7 3 -192.546284512538620
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5242 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1345 % / 0.3413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4625
|
|||
|
|
|||
|
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 | | 0.996311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.020592 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.015299 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.023939 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.025219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199524
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6120 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1266 % / 0.2614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.0232
|
|||
|
|
|||
|
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 | | 0.991008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.014296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199612
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.7247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3377 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1239 % / 0.5385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 16 | | 0.983690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 5 2 1 | 8 22 | (-) 764 | 0.016491 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.019796 |
|
|||
|
| 5 5 1 7 | 6 6 3 1 | 18 23 | (-) 810 | 0.016431 |
|
|||
|
| 7 5 1 5 | 1 6 3 1 | 5 25 | (-) 1684 | 0.018840 |
|
|||
|
| 8 5 2 5 | 1 6 1 1 | 7 25 | (-) 1686 | 0.020335 |
|
|||
|
| 5 5 3 5 | 1 5 1 1 | 8 24 | (-) 1664 | -0.016277 |
|
|||
|
| 8 5 1 6 | 1 2 3 1 | 3 18 | (-) 2156 | -0.018962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016277
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.890
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6133046779 16.6888692279
|
|||
|
2 0.6167542773 16.7827376029
|
|||
|
3 2.1441486318 58.3452522234
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -193.539833820537723
|
|||
|
@@ 8 2 -193.536384221124479
|
|||
|
@@ 8 3 -192.008989866622045
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6889 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.0287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8089
|
|||
|
|
|||
|
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 | | 0.703292 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.703290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028091 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025482 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.025482 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.028091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9972 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.0028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9357
|
|||
|
|
|||
|
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 | | -0.703339 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.703350 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028118 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.023601 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.023601 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198995
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 58.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0015
|
|||
|
|
|||
|
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 | | -0.001080 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.001080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.707069 |
|
|||
|
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.707143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.890
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5846844037 15.9100719500
|
|||
|
2 0.6185390021 16.8313024354
|
|||
|
3 2.1441481523 58.3452391753
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -193.568454094755879
|
|||
|
@@ 8 2 -193.534599496317867
|
|||
|
@@ 8 3 -192.008990346130958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6836 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0895 % / 0.2269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.7502
|
|||
|
|
|||
|
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 | | 0.705594 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.705594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012947 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.011655 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.011655 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8313 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6608 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0944 % / 0.2448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.1406
|
|||
|
|
|||
|
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 | | 0.705700 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.705700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013162 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.012805 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.012805 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9983
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 58.3452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 99.9998 % / 0.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0015
|
|||
|
|
|||
|
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 | | -0.001020 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.001020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.999999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
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 : -194.1531384984316162
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -194.1547129546968051
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -194.1579864075672504
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -194.1578952000915592
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -194.1578858889022570
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -194.1578803478288648
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -194.1578786572216870
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -194.1578786459411958
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -194.1578786166572854
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -194.1578786150349742
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -194.157878615035
|
|||
|
Final 2-norm of the CC vector function: 9.52132391D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -193.8263702746
|
|||
|
|
|||
|
Total RSTAR energy: -194.1531384984
|
|||
|
|
|||
|
Total CCSD energy: -194.1578786150
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 1.2023392684 32.7173157836
|
|||
|
2 1.2901866014 35.1077633137
|
|||
|
3 1.3821751249 37.6108983678
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -192.955539346620014
|
|||
|
@@ 1 2 -192.867692013616391
|
|||
|
@@ 1 3 -192.775703490182678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0777 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9223 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1429
|
|||
|
|
|||
|
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 | | 0.699551 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.699551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.069464 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.069464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.1971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1355
|
|||
|
|
|||
|
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 | | -0.052670 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.084519 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.084519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.403712 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.403712 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.780156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026854
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.4066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.5934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0258
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | 0.191495 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.443058 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.523816 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.523815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.256240 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.256252 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.110921 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.110925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088529
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 1.0921885563 29.7199624355
|
|||
|
2 1.1508714364 31.3168048323
|
|||
|
3 1.3141778242 35.7605976938
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -193.065690058725465
|
|||
|
@@ 1 2 -193.007007178628669
|
|||
|
@@ 1 3 -192.843700790860908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7305 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1286 % / 0.1409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 19.2362
|
|||
|
|
|||
|
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 | | 0.689679 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.689679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.018863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0885 % / 0.3561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9638
|
|||
|
|
|||
|
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 | | 0.703347 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.703347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.033685 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.016188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.7606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2503 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 99.7453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0501
|
|||
|
|
|||
|
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 | | 0.014498 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.014498 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.032209 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.032209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.990758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199750
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5507210260 14.9858814297
|
|||
|
2 1.4461658860 39.3521755544
|
|||
|
3 1.4961880072 40.7133467156
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -193.607157589082760
|
|||
|
@@ 2 2 -192.711712729068211
|
|||
|
@@ 2 3 -192.661690607786909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5969
|
|||
|
|
|||
|
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 | | 0.987736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.049732 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.031134 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.071194 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054897 |
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.035231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197741
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0397 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9603 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.011687 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.009363 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.012213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.686744 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.689676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003984
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.7133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.489659 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.489661 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.489662 |
|
|||
|
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.489659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5190957178 14.1253130191
|
|||
|
2 1.4192601640 38.6200336169
|
|||
|
3 1.4392752667 39.1646722658
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -193.638782897223450
|
|||
|
@@ 2 2 -192.738618451018709
|
|||
|
@@ 2 3 -192.718603348346420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1689 % / 0.4747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4250
|
|||
|
|
|||
|
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 | | 0.994536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.032093 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022672 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028120 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199355
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016045
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.6200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1103 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.2796 % / 67.6100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.026488 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.017911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.607347 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.560234 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.502497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006643
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.1647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0204 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 28.2034 % / 71.7761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.006863 |
|
|||
|
| 1 2 | 2 1 | 8 | | 0.003358 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.003737 |
|
|||
|
| 5 6 | 1 1 | 17 | | -0.009736 |
|
|||
|
| 5 6 | 2 1 | 18 | | -0.005773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.521609 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.527739 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.633059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5507210479 14.9858820265
|
|||
|
2 1.4461659150 39.3521763448
|
|||
|
3 1.5373247290 41.8327338575
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -193.607157567149329
|
|||
|
@@ 3 2 -192.711712700020342
|
|||
|
@@ 3 3 -192.620553885990461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7538 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5969
|
|||
|
|
|||
|
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 | | 0.987736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054897 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.031134 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.071195 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.049733 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.035231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197741
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0397 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9603 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.011688 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.009365 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.012213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.686752 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.689669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003984
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.8327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.033586 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.044347 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.038961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.445064 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.716665 |
|
|||
|
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.449456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013994
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199510
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5190957172 14.1253130032
|
|||
|
2 1.4192601620 38.6200335631
|
|||
|
3 1.4392752659 39.1646722432
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -193.638782897809307
|
|||
|
@@ 3 2 -192.738618452997287
|
|||
|
@@ 3 3 -192.718603349175652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1689 % / 0.4747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4250
|
|||
|
|
|||
|
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 | | 0.994536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028120 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.032093 |
|
|||
|
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199355
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016045
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.6200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1103 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.2796 % / 67.6101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.026488 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.017911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.607417 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.560234 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.502427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006643
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.1647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0204 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 28.2034 % / 71.7761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.006862 |
|
|||
|
| 1 3 | 2 1 | 9 | | -0.003358 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.003737 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.009736 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.005773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.527833 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.521609 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.632964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 1.1898454824 32.3773425732
|
|||
|
2 1.2023386974 32.7173002450
|
|||
|
3 1.3785386372 37.5119445058
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -192.968033132593973
|
|||
|
@@ 4 2 -192.955539917651578
|
|||
|
@@ 4 3 -192.779339977811588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2336
|
|||
|
|
|||
|
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 | | -0.699245 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.699245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.047542 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.047542 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.047542 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.047542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198116
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6562
|
|||
|
|
|||
|
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 | | 0.695586 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.695586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.059780 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.078364 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.059780 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.078364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0370
|
|||
|
|
|||
|
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 | | -0.025701 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.025701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.861910 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.345243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9292
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007401
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199863
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1508714364 31.3168048323
|
|||
|
2 1.1886327993 32.3443437852
|
|||
|
3 1.3141778242 35.7605976938
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -193.007007178628669
|
|||
|
@@ 4 2 -192.969245815775110
|
|||
|
@@ 4 3 -192.843700790860908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0885 % / 0.3561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9638
|
|||
|
|
|||
|
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 | | 0.703347 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.703347 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.024937 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.024937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2998 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0967 % / 0.6035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9089
|
|||
|
|
|||
|
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 | | 0.703494 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.703494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.039117 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.039117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9964
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199299
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.7606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2503 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0043 % / 99.7453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0501
|
|||
|
|
|||
|
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 | | 0.014498 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.014498 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.032209 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.032209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.513728 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.477031 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.513728 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.477031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199750
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6108848311 16.6230218473
|
|||
|
2 0.6750057000 18.3678394477
|
|||
|
3 1.5572776550 42.3756805909
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -193.546993783929338
|
|||
|
@@ 5 2 -193.482872914995312
|
|||
|
@@ 5 3 -192.600600960068164
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6231 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4633
|
|||
|
|
|||
|
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 | | -0.702037 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.702037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.044388 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.044388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5339 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1980
|
|||
|
|
|||
|
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 | | 0.700547 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.700547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.027504 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.043393 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.027504 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.043393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198528
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.3757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 28 | | 0.345561 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.915598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.060315 |
|
|||
|
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.062143 |
|
|||
|
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.062143 |
|
|||
|
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.040529 |
|
|||
|
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.039955 |
|
|||
|
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.046944 |
|
|||
|
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | 0.046944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196163
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038986
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5414477985 14.7335440754
|
|||
|
2 0.5826353740 15.8543150167
|
|||
|
3 1.4450514466 39.3218501168
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -193.616430816506210
|
|||
|
@@ 5 2 -193.575243241018939
|
|||
|
@@ 5 3 -192.712827168428220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0888 % / 0.2353 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.5376
|
|||
|
|
|||
|
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 | | 0.703834 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.703834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013917 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199676
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6363 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0780 % / 0.2857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.5510
|
|||
|
|
|||
|
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 | | 0.705410 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.705410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015096 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014062 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015096 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014062 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199636
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.1267 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0729 % / 85.8004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4056
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 28 | | -0.287474 |
|
|||
|
| 5 1 | 1 3 | 13 | | -0.238521 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.649087 |
|
|||
|
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.649087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.075171
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185336
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6977049598 18.9855177260
|
|||
|
2 1.0550993251 28.7107131139
|
|||
|
3 1.3046517685 35.5013805331
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -193.460173655247900
|
|||
|
@@ 6 2 -193.102779289972489
|
|||
|
@@ 6 3 -192.853226846524905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7584 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6039
|
|||
|
|
|||
|
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 | | 0.986277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.033172 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.050081 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.038813 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.069550 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.049489 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.034030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2050 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.7950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3966
|
|||
|
|
|||
|
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 | | 0.987783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.043581 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.032877 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0562
|
|||
|
|
|||
|
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 | | 0.033229 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.023989 |
|
|||
|
| 2 5 | 1 2 | 16 | | 0.033966 |
|
|||
|
| 5 2 | 1 1 | 7 | | -0.016794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.730132 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.635319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199685
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6838269784 18.6078786421
|
|||
|
2 1.0077724254 27.4228826637
|
|||
|
3 1.2767449687 34.7419978817
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -193.474051636646891
|
|||
|
@@ 6 2 -193.150106189636176
|
|||
|
@@ 6 3 -192.881133646326219
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4153 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1276 % / 0.4570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0398
|
|||
|
|
|||
|
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 | | 0.995732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.016612 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021226 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.027723 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017849 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025671 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018845 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.015514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9973
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199414
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4972 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1351 % / 0.3677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0678
|
|||
|
|
|||
|
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 | | 0.990538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.015196 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.017825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.7420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.2756 % / 86.4001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 16 | | 0.052309 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.019565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.556194 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.359753 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.719138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199675
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6977049598 18.9855177262
|
|||
|
2 1.0550993251 28.7107131147
|
|||
|
3 1.3046517669 35.5013804895
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -193.460173655237895
|
|||
|
@@ 7 2 -193.102779289946170
|
|||
|
@@ 7 3 -192.853226848129736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7584 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6039
|
|||
|
|
|||
|
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 | | 0.986277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.050081 |
|
|||
|
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.033172 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.038813 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.034030 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.049489 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.069550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2050 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.7950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3966
|
|||
|
|
|||
|
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 | | 0.987783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.043581 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.032877 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3149 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6851 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0562
|
|||
|
|
|||
|
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 | | 0.033229 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.023989 |
|
|||
|
| 3 5 | 1 2 | 16 | | 0.033966 |
|
|||
|
| 5 3 | 1 1 | 8 | | -0.016794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.729944 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.635507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199685
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.6838269783 18.6078786389
|
|||
|
2 1.0077724253 27.4228826602
|
|||
|
3 1.2767449687 34.7419978823
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -193.474051636764131
|
|||
|
@@ 7 2 -193.150106189764500
|
|||
|
@@ 7 3 -192.881133646302686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4153 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1276 % / 0.4570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0398
|
|||
|
|
|||
|
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 | | 0.995732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.016612 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.015514 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021226 |
|
|||
|
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017849 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018845 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025671 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.027723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9973
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199414
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4972 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1351 % / 0.3677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0678
|
|||
|
|
|||
|
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 | | 0.990538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.015196 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.017825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.7420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.2756 % / 86.4001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 16 | | 0.052309 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.019565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.556190 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.359753 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.719143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199675
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6108848310 16.6230218446
|
|||
|
2 0.6140906205 16.7102558147
|
|||
|
3 1.4367041923 39.0947097727
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -193.546993784027222
|
|||
|
@@ 8 2 -193.543787994516180
|
|||
|
@@ 8 3 -192.721174422737420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6231 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4633
|
|||
|
|
|||
|
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 | | 0.702037 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.702037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035940 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.028963 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.028963 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6762 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6338
|
|||
|
|
|||
|
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 | | -0.702188 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.702188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035854 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.026368 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.026368 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198672
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.0947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0007 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0027
|
|||
|
|
|||
|
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 | | -0.001828 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.001828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.703527 |
|
|||
|
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.703530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199999
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5826353740 15.8543150167
|
|||
|
2 0.6162232609 16.7682879114
|
|||
|
3 1.4044418756 38.2168074775
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -193.575243241018967
|
|||
|
@@ 8 2 -193.541655354136083
|
|||
|
@@ 8 3 -192.753436739433937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6363 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0780 % / 0.2857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.5510
|
|||
|
|
|||
|
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 | | 0.705410 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.705410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015609 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013549 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013549 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199636
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6052 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0832 % / 0.3116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.8835
|
|||
|
|
|||
|
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 | | 0.705486 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.705486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.015648 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.014755 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014755 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199605
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 98.9391 % / 1.0608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0011
|
|||
|
|
|||
|
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 | | 0.000300 |
|
|||
|
| 2 7 | 2 1 | 13 | | 0.000548 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.000300 |
|
|||
|
| 3 6 | 2 1 | 11 | | -0.000548 |
|
|||
|
| 6 3 | 1 1 | 6 | | -0.000463 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.000463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.990044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000220
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
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 : -194.1578786150349742
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -194.1612549493196980
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -194.1611341764934480
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -194.1611831743651067
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -194.1611863046715882
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -194.1611856717431976
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -194.1611857455446284
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -194.1611857347041905
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -194.1611857322528181
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -194.161185732253
|
|||
|
Final 2-norm of the CC vector function: 1.22928672D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -193.8263702746
|
|||
|
|
|||
|
Total RSTAR energy: -194.1578786150
|
|||
|
|
|||
|
Total CC3 energy: -194.1611857323
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 1.382175
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1839632127 32.2172778724
|
|||
|
2 1.1890916764 32.3568304669
|
|||
|
3 1.1972909646 32.5799444483
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -192.977222519511173
|
|||
|
@@ 1 2 -192.972094055872333
|
|||
|
@@ 1 3 -192.963894767671746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2173 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3470 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0590
|
|||
|
|
|||
|
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 | | -0.024273 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.036481 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.036481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.385249 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.385249 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.814391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011781
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.6056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.3944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2869
|
|||
|
|
|||
|
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 | | -0.194780 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.194778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.623359 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.623361 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.225919 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.225919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055156
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6742 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3183
|
|||
|
|
|||
|
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 | | 0.676248 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.676248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.111146 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.111146 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.141591 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.141593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191493
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057709
|
|||
|
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= 1.197291
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.187958 32.325970
|
|||
|
2 1.196072 32.546771
|
|||
|
3 1.199654 32.644248
|
|||
|
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= 1.199654
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.187911 32.324711
|
|||
|
2 1.196034 32.545737
|
|||
|
3 1.199585 32.642378
|
|||
|
|
|||
|
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -192.961600361795263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3623 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0603
|
|||
|
|
|||
|
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 | | -0.024376 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.037437 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.037437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386216 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386216 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012038
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.7684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.2316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5191
|
|||
|
|
|||
|
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 | | -0.589949 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.589949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.343475 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.343475 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.117872 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.117872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109966
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.6817 %
|
|||
|
|
|||
|
Double Excitation Contribution : 60.3183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8111
|
|||
|
|
|||
|
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 | | 0.444920 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.444920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.486421 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.486421 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.187276 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.187276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.125987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155330
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.196034
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.187982 32.326638
|
|||
|
2 1.196082 32.547055
|
|||
|
|
|||
|
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -192.965103435169397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3623 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0603
|
|||
|
|
|||
|
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 | | -0.024376 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.037437 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.037437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386216 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386216 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012038
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.7684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.2316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5191
|
|||
|
|
|||
|
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 | | -0.589949 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.589949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.343475 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.343475 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.117872 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.117872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167055
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109966
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.187982
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.188143 32.331015
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.188143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.188140 32.330930
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -192.973045886042371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3626 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0603
|
|||
|
|
|||
|
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 | | -0.024383 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.037453 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.037453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.386218 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.386218 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.813266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012042
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199637
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.314178
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0915631008 29.7029429243
|
|||
|
2 1.1485347470 31.2532202804
|
|||
|
3 1.2046126217 32.7791768725
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -193.069622631490546
|
|||
|
@@ 1 2 -193.012650985206250
|
|||
|
@@ 1 3 -192.956573110578717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7029 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6442 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2067 % / 0.1491 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.7354
|
|||
|
|
|||
|
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 | | 0.689840 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.689840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.033213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199644
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1062 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0981 % / 0.7957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5302
|
|||
|
|
|||
|
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 | | 0.701768 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.701768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.060130 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.045506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.3116 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0060 % / 97.6824 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1538
|
|||
|
|
|||
|
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 | | 0.105808 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.105808 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.982602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197675
|
|||
|
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= 1.204613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.091589 29.703650
|
|||
|
2 1.148631 31.255833
|
|||
|
3 1.206994 32.843964
|
|||
|
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= 1.206994
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.091589 29.703645
|
|||
|
2 1.148630 31.255801
|
|||
|
3 1.206943 32.842591
|
|||
|
|
|||
|
Converged root to diff. 0.000050 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -192.954242676545647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2028 % / 0.1489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.8315
|
|||
|
|
|||
|
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 | | 0.689835 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.689835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199648
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0977 % / 0.7669 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7074
|
|||
|
|
|||
|
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 | | 0.701868 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.701868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.059036 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.043777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199133
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0059 % / 97.8799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1470
|
|||
|
|
|||
|
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 | | 0.101102 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.101102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.983567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029081
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197874
|
|||
|
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= 1.148630
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.091593 29.703760
|
|||
|
2 1.148673 31.256993
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -193.012512329192390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2028 % / 0.1489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.8315
|
|||
|
|
|||
|
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 | | 0.689835 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.689835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199648
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0976 % / 0.7547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7855
|
|||
|
|
|||
|
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 | | 0.701913 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.701913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.058393 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | -0.043253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018464
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.091593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.091616 29.704370
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -193.069570171015272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6523 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1989 % / 0.1488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.9298
|
|||
|
|
|||
|
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 | | 0.689837 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.689837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.032049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199652
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011793
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.496188
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5562540328 15.1364422061
|
|||
|
2 1.3151030857 35.7857753408
|
|||
|
3 1.3662302996 37.1770176013
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -193.604931699406990
|
|||
|
@@ 2 2 -192.846082646549632
|
|||
|
@@ 2 3 -192.794955432669212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3926 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1117
|
|||
|
|
|||
|
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 | | 0.985873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054551 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.034003 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076931 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.060160 |
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041444 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.7858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0195 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.008011 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.005000 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.009255 |
|
|||
|
| 5 6 | 2 1 | 18 | | 0.003076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.632640 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.743820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.1770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.490878 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.490879 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.490879 |
|
|||
|
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.490878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 1.366230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556019 15.130048
|
|||
|
2 1.319000 35.891819
|
|||
|
3 1.369929 37.277659
|
|||
|
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= 1.369929
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556026 15.130245
|
|||
|
2 1.318899 35.889067
|
|||
|
3 1.369827 37.274891
|
|||
|
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= 1.369827
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556026 15.130240
|
|||
|
2 1.318902 35.889143
|
|||
|
3 1.369830 37.274967
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -192.791355866088225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1270
|
|||
|
|
|||
|
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 | | 0.985939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054379 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033898 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076749 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059980 |
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041206 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.8891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0200 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.008116 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.005041 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.009418 |
|
|||
|
| 5 6 | 2 1 | 18 | | 0.003036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.634814 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.741898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002832
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.2750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.490843 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.490843 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.490843 |
|
|||
|
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.490842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 1.318902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.555940 15.127909
|
|||
|
2 1.320348 35.928501
|
|||
|
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= 1.320348
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.555943 15.127984
|
|||
|
2 1.320310 35.927453
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -192.840876086987635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4096 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1323
|
|||
|
|
|||
|
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 | | 0.985961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.054323 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033866 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076692 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059925 |
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.041123 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.033675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.008149 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.005068 |
|
|||
|
| 5 6 | 1 1 | 17 | | 0.009469 |
|
|||
|
| 5 6 | 2 1 | 18 | | 0.003023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.635561 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.741234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002844
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.555943
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554906 15.099750
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.554906
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554904 15.099714
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -193.606281445523678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2040
|
|||
|
|
|||
|
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 | | 0.986259 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.053538 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.033388 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075821 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059085 |
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.040081 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.032634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031827
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.439275
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5250157048 14.2864040600
|
|||
|
2 1.2929203273 35.1821517800
|
|||
|
3 1.3061725500 35.5427631015
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -193.636170027435611
|
|||
|
@@ 2 2 -192.868265404915633
|
|||
|
@@ 2 3 -192.855013182291685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2543 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1962 % / 0.5495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5370
|
|||
|
|
|||
|
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 | | 0.993971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034813 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024988 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030707 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199253
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 52.1603 % / 47.7994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.017887 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.008307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.519641 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.714869 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.265365 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.342812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.8118 % / 86.1573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.010897 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.004118 |
|
|||
|
| 5 6 | 1 1 | 17 | | -0.011749 |
|
|||
|
| 5 6 | 2 1 | 18 | | -0.004873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.241618 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.366192 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.466326 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.745177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003516
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199969
|
|||
|
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= 1.306173
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524770 14.279710
|
|||
|
2 1.296688 35.284673
|
|||
|
3 1.310077 35.649002
|
|||
|
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= 1.310077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524779 14.279968
|
|||
|
2 1.296581 35.281772
|
|||
|
3 1.309966 35.645992
|
|||
|
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= 1.309966
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524779 14.279961
|
|||
|
2 1.296584 35.281854
|
|||
|
3 1.309969 35.646077
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -192.851216470303314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2579 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1952 % / 0.5469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5654
|
|||
|
|
|||
|
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 | | 0.993990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034725 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024906 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030622 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 51.1816 % / 48.7765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.018175 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.008498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.524582 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.708050 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.259823 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.353136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004089
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0301 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.5869 % / 85.3830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.010667 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.004057 |
|
|||
|
| 5 6 | 1 1 | 17 | | -0.011625 |
|
|||
|
| 5 6 | 2 1 | 18 | | -0.004902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.234193 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.376315 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.470270 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.739999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199970
|
|||
|
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= 1.296584
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524747 14.279079
|
|||
|
2 1.296949 35.291770
|
|||
|
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= 1.296949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524747 14.279103
|
|||
|
2 1.296939 35.291501
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -192.864246896374851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2579 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1952 % / 0.5469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5655
|
|||
|
|
|||
|
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 | | 0.993990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034725 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024906 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030622 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 51.1795 % / 48.7787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.018181 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.008496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.524594 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.708032 |
|
|||
|
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.259822 |
|
|||
|
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.353145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004090
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199958
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.524747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.523656 14.249396
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.523656
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.523654 14.249348
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -193.637531829228067
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1906 % / 0.5346 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7008
|
|||
|
|
|||
|
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 | | 0.994081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034292 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024505 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199274
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017031
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.537325
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5563321565 15.1385680578
|
|||
|
2 1.3138071328 35.7505106692
|
|||
|
3 1.4008157131 38.1181345761
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -193.604853575791026
|
|||
|
@@ 3 2 -192.847378599425326
|
|||
|
@@ 3 3 -192.760370019166800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1386 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3884 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1066
|
|||
|
|
|||
|
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 | | 0.985852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.060221 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.034039 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076990 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054607 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.034067 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197371
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.7505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0139
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.007982 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.004948 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.009200 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.003091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.631901 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.744466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002781
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.023843 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.015462 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.057139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.642542 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.730802 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013136
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199568
|
|||
|
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= 1.400816
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556079 15.131691
|
|||
|
2 1.317990 35.864331
|
|||
|
3 1.368970 37.251567
|
|||
|
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= 1.368970
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556025 15.130214
|
|||
|
2 1.318919 35.889622
|
|||
|
3 1.369854 37.275616
|
|||
|
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= 1.369854
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556027 15.130261
|
|||
|
2 1.318895 35.888964
|
|||
|
3 1.369829 37.274954
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -192.791356344284907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4050 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1267
|
|||
|
|
|||
|
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 | | 0.985937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059989 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033905 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076755 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054384 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.033756 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.8890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0200 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.008113 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.005041 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.009411 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.003037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.634774 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.741936 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002831
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.2750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.490846 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.490843 |
|
|||
|
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.490843 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.490845 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 1.318895
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.555941 15.127912
|
|||
|
2 1.320348 35.928508
|
|||
|
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= 1.320348
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.555943 15.127988
|
|||
|
2 1.320310 35.927455
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -192.840876007669777
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4097 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1323
|
|||
|
|
|||
|
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 | | 0.985961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059923 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033865 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076691 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.054322 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.033673 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.041123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.008149 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.005068 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.009469 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.003022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.635560 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.741234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002844
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.555943
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554906 15.099750
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.554906
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.554904 15.099714
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -193.606281443709378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2040
|
|||
|
|
|||
|
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 | | 0.986259 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059085 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.033388 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075821 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.053538 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.032634 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.040081 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031827
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.439275
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5250157050 14.2864040640
|
|||
|
2 1.2929203274 35.1821517826
|
|||
|
3 1.3061725505 35.5427631153
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -193.636170027290319
|
|||
|
@@ 3 2 -192.868265404821841
|
|||
|
@@ 3 3 -192.855013181784102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2543 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1962 % / 0.5495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5370
|
|||
|
|
|||
|
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 | | 0.993971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030707 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034813 |
|
|||
|
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024988 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199253
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 52.1603 % / 47.7994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0201
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.017887 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.008307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.265361 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.519644 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.714869 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.342808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.8118 % / 86.1573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.010898 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.004118 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.011749 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.004873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.466377 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.241669 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.366192 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.745126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003516
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199969
|
|||
|
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= 1.306173
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524770 14.279710
|
|||
|
2 1.296688 35.284673
|
|||
|
3 1.310077 35.649002
|
|||
|
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= 1.310077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524779 14.279968
|
|||
|
2 1.296581 35.281772
|
|||
|
3 1.309966 35.645992
|
|||
|
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= 1.309966
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524779 14.279961
|
|||
|
2 1.296584 35.281854
|
|||
|
3 1.309969 35.646077
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -192.851216470793929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2579 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1952 % / 0.5469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5654
|
|||
|
|
|||
|
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 | | 0.993990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030622 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034725 |
|
|||
|
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024906 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 51.1816 % / 48.7765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.018175 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.008498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.259826 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.524579 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.708050 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.353139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004089
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0301 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.5869 % / 85.3830 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.010667 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.004057 |
|
|||
|
| 5 7 | 1 1 | 18 | | 0.011625 |
|
|||
|
| 5 7 | 2 1 | 19 | | 0.004902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.470301 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.234224 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.376314 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.739967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199970
|
|||
|
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= 1.296584
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524747 14.279079
|
|||
|
2 1.296949 35.291770
|
|||
|
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= 1.296949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.524747 14.279103
|
|||
|
2 1.296939 35.291501
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -192.864246896343985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2579 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1952 % / 0.5469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5655
|
|||
|
|
|||
|
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 | | 0.993990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030622 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034725 |
|
|||
|
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024906 |
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 51.1795 % / 48.7787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | -0.018181 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.008496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.259825 |
|
|||
|
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.524591 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.708032 |
|
|||
|
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.353148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004090
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199958
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.524747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.523656 14.249396
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.523656
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.523654 14.249348
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -193.637531829190749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1906 % / 0.5346 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7008
|
|||
|
|
|||
|
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 | | 0.994081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030209 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034292 |
|
|||
|
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199274
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017031
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.378539
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1868267969 32.2951999607
|
|||
|
2 1.1892704129 32.3616941363
|
|||
|
3 1.1973073476 32.5803902537
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -192.974358935368855
|
|||
|
@@ 4 2 -192.971915319304230
|
|||
|
@@ 4 3 -192.963878384623769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1090 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9700
|
|||
|
|
|||
|
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 | | -0.691976 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.691976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.085128 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.085128 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.085128 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.085128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.8049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2093
|
|||
|
|
|||
|
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 | | -0.144659 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.144659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.908009 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.329053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.2583 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.7417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4049
|
|||
|
|
|||
|
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 | | 0.652155 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.652155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.219400 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.100985 |
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.115864 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.157261 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.115864 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.157261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184671
|
|||
|
|
|||
|
Printed all double excitations greater than 0.076790
|
|||
|
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= 1.197307
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.187017 32.300366
|
|||
|
2 1.196071 32.546759
|
|||
|
3 1.199653 32.644225
|
|||
|
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= 1.199653
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.187014 32.300305
|
|||
|
2 1.196031 32.545656
|
|||
|
3 1.199582 32.642284
|
|||
|
|
|||
|
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -192.961603849236894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2774 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0855
|
|||
|
|
|||
|
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 | | -0.692583 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.692583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.2477 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.7523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0889
|
|||
|
|
|||
|
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 | | -0.520206 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.520206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.606131 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.208020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147306
|
|||
|
|
|||
|
Printed all double excitations greater than 0.135281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.3128 %
|
|||
|
|
|||
|
Double Excitation Contribution : 74.6872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5822
|
|||
|
|
|||
|
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 | | 0.355351 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.355351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.776195 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.298853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.100624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172843
|
|||
|
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= 1.196031
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.187018 32.300399
|
|||
|
2 1.196105 32.547686
|
|||
|
|
|||
|
Converged root to diff. -0.000075 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -192.965080260219338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2774 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0855
|
|||
|
|
|||
|
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 | | -0.692583 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.692583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.2477 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.7523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0889
|
|||
|
|
|||
|
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 | | -0.520206 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.520206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.606131 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.208020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147306
|
|||
|
|
|||
|
Printed all double excitations greater than 0.135281
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.187018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.187026 32.300633
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -192.974159285605822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2774 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7226 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0855
|
|||
|
|
|||
|
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 | | -0.692583 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.692583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.082619 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.082619 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.082619 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.082619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038588
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.314178
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1423006247 31.0835811812
|
|||
|
2 1.1485347470 31.2532202804
|
|||
|
3 1.1843517894 32.2278515808
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -193.018885107582520
|
|||
|
@@ 4 2 -193.012650985206250
|
|||
|
@@ 4 3 -192.976833942865397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7542 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0939 % / 99.1518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0872
|
|||
|
|
|||
|
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 | | -0.061274 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.061274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.922684 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.337747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1062 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0981 % / 0.7957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5302
|
|||
|
|
|||
|
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 | | 0.701768 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.701768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.052818 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.052818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1107 % / 1.9019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9777
|
|||
|
|
|||
|
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 | | 0.698833 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.698833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.086964 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.086964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197977
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028373
|
|||
|
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= 1.184352
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.148645 31.256223
|
|||
|
2 1.148731 31.258560
|
|||
|
3 1.184590 32.234325
|
|||
|
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= 1.184590
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.148645 31.256221
|
|||
|
2 1.148720 31.258253
|
|||
|
3 1.184589 32.234319
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -192.976596264297882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1407 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0977 % / 0.7616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7412
|
|||
|
|
|||
|
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 | | 0.701888 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.701888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8761 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0950 % / 99.0288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0940
|
|||
|
|
|||
|
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 | | -0.066043 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.066043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.921318 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.339211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018720
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1102 % / 1.8402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0903
|
|||
|
|
|||
|
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 | | 0.699053 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.699053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.084472 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.084472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9958
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198040
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027931
|
|||
|
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= 1.148720
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.148659 31.256614
|
|||
|
2 1.150406 31.304152
|
|||
|
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= 1.150406
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.148659 31.256595
|
|||
|
2 1.150328 31.302026
|
|||
|
|
|||
|
Converged root to diff. 0.000078 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -193.010857402047066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1407 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0977 % / 0.7616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7412
|
|||
|
|
|||
|
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 | | 0.701888 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.701888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0953 % / 98.9886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0962
|
|||
|
|
|||
|
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 | | -0.067534 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.067534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.920928 |
|
|||
|
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.339563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019143
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199082
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.148659
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.148659 31.256614
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -193.012526261540359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1407 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0977 % / 0.7616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7412
|
|||
|
|
|||
|
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 | | 0.701888 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.701888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.051138 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.051138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018540
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.557278
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6116419506 16.6436241159
|
|||
|
2 0.6750157777 18.3681136745
|
|||
|
3 1.4881812321 40.4954712806
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -193.549543781683667
|
|||
|
@@ 5 2 -193.486169954563678
|
|||
|
@@ 5 3 -192.673004500156139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1962
|
|||
|
|
|||
|
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 | | -0.701712 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.701712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046393 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198528
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4308 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 33 | | 0.700216 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.700216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028998 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045506 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028998 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.4955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7765 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0885
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 28 | | -0.079401 |
|
|||
|
| 1 5 | 2 2 | 29 | | 0.021125 |
|
|||
|
| 5 1 | 1 3 | 13 | | -0.031555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | -0.608145 |
|
|||
|
| 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.340622 |
|
|||
|
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.608145 |
|
|||
|
| 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | 0.340622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199222
|
|||
|
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= 1.488181
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611624 16.643143
|
|||
|
2 0.674993 18.367487
|
|||
|
3 1.490828 40.567486
|
|||
|
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= 1.490828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611625 16.643165
|
|||
|
2 0.674994 18.367514
|
|||
|
3 1.490728 40.564782
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -192.670457368943403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1996
|
|||
|
|
|||
|
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 | | -0.701716 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.701716 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046368 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4321 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9234
|
|||
|
|
|||
|
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 | | 0.700221 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.700221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028978 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045483 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028978 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5648 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0901
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 28 | | -0.080536 |
|
|||
|
| 1 5 | 2 2 | 29 | | 0.021242 |
|
|||
|
| 5 1 | 1 3 | 13 | | -0.033123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | -0.607502 |
|
|||
|
| 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.341478 |
|
|||
|
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.607502 |
|
|||
|
| 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | 0.341478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199193
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.674994
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611455 16.638534
|
|||
|
2 0.674808 18.362455
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.674808
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611455 16.638533
|
|||
|
2 0.674808 18.362454
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -193.486377950473354
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5472 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2361
|
|||
|
|
|||
|
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 | | -0.701762 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.701762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046092 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198542
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024106
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9617
|
|||
|
|
|||
|
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 | | 0.700270 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.700270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028733 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.045190 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028733 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.045190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024924
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.611455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611445 16.638278
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -193.549740257543078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2383
|
|||
|
|
|||
|
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 | | -0.701764 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.701764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.046078 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.046078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024100
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.445051
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5430751417 14.7778263356
|
|||
|
2 0.5837543681 15.8847643936
|
|||
|
3 1.2868457883 35.0168551630
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -193.618110590553869
|
|||
|
@@ 5 2 -193.577431364188811
|
|||
|
@@ 5 3 -192.874339944002827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6571 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0940 % / 0.2490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.0472
|
|||
|
|
|||
|
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 | | 0.703757 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.703757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014515 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014515 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199657
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8848 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 0.3028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.0963
|
|||
|
|
|||
|
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 | | 0.705328 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.705328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015863 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014675 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015863 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199615
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0169 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0502 % / 98.3098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1291
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 28 | | -0.126305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.696023 |
|
|||
|
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.696023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025613
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198353
|
|||
|
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= 1.286846
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542995 14.775656
|
|||
|
2 0.583701 15.883306
|
|||
|
3 1.292994 35.184161
|
|||
|
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= 1.292994
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542999 14.775759
|
|||
|
2 0.583704 15.883385
|
|||
|
3 1.292768 35.178016
|
|||
|
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= 1.292768
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542999 14.775755
|
|||
|
2 0.583704 15.883382
|
|||
|
3 1.292777 35.178242
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -192.868409081174406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7758 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0938 % / 0.2486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.0616
|
|||
|
|
|||
|
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 | | 0.703760 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.703760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014504 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199657
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0815 % / 0.3023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1093
|
|||
|
|
|||
|
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 | | 0.705330 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.705330 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015844 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014665 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015844 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199616
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0505 % / 98.2518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1314
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 28 | | -0.128331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.695771 |
|
|||
|
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.695771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198295
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583704
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542720 14.768153
|
|||
|
2 0.583513 15.878191
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583513
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542720 14.768150
|
|||
|
2 0.583513 15.878189
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -193.577672999339541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0931 % / 0.2470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.1200
|
|||
|
|
|||
|
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 | | 0.703766 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.703766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014439 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6186 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0811 % / 0.3003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1624
|
|||
|
|
|||
|
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 | | 0.705339 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.705339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.015745 |
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014599 |
|
|||
|
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.015745 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012351
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.542720
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.542702 14.767678
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -193.618483532578068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6600 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0931 % / 0.2470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.1200
|
|||
|
|
|||
|
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 | | 0.703766 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.703766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014439 |
|
|||
|
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199660
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011662
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.304652
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6998131072 19.0428833341
|
|||
|
2 1.0546715491 28.6990727385
|
|||
|
3 1.1597357547 31.5580152042
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -193.461372625092991
|
|||
|
@@ 6 2 -193.106514183129320
|
|||
|
@@ 6 3 -193.001449977515648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9951
|
|||
|
|
|||
|
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 | | 0.983982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035687 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.065058 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.051711 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073100 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052682 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197274
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0858
|
|||
|
|
|||
|
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 | | 0.983801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080900 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.059460 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197353
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4554 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0676
|
|||
|
|
|||
|
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 | | 0.037583 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.051697 |
|
|||
|
| 2 5 | 1 2 | 16 | | 0.018256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.686149 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.689980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199544
|
|||
|
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= 1.159736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699722 19.040414
|
|||
|
2 1.054728 28.700600
|
|||
|
3 1.164628 31.691152
|
|||
|
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= 1.164628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699726 19.040521
|
|||
|
2 1.054727 28.700576
|
|||
|
3 1.164476 31.687002
|
|||
|
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= 1.164476
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699726 19.040518
|
|||
|
2 1.054727 28.700577
|
|||
|
3 1.164481 31.687132
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -192.996705024287792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0183
|
|||
|
|
|||
|
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 | | 0.984081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035612 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.064400 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.051108 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073000 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052578 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036372 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1561
|
|||
|
|
|||
|
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 | | 0.984079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.078705 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.057875 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0664
|
|||
|
|
|||
|
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 | | 0.037507 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.049970 |
|
|||
|
| 2 5 | 1 2 | 16 | | 0.018650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.688114 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.687764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199560
|
|||
|
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= 1.054727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699661 19.038732
|
|||
|
2 1.054764 28.701582
|
|||
|
|
|||
|
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -193.106421963638667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3271 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0343
|
|||
|
|
|||
|
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 | | 0.984149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035561 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.063938 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.050705 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.072931 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052508 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2042
|
|||
|
|
|||
|
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 | | 0.984265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.077198 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.056819 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.034154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197452
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031825
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.699661
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699475 19.033687
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.699475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699475 19.033684
|
|||
|
|
|||
|
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 -193.461710712715302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0811
|
|||
|
|
|||
|
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 | | 0.984345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035405 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.062638 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049529 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.072714 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052294 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.036124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032453
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.276745
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6864688868 18.6797686257
|
|||
|
2 1.0078266217 27.4243574195
|
|||
|
3 1.1339906522 30.8574553280
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -193.474716845497483
|
|||
|
@@ 6 2 -193.153359110576332
|
|||
|
@@ 6 3 -193.027195080035909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6798 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2921 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 0.5506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8432
|
|||
|
|
|||
|
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 | | 0.995121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021436 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.028280 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029387 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019147 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027232 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020377 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.021099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3545 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1783 % / 0.4672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4064
|
|||
|
|
|||
|
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 | | 0.989902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.019294 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026639 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018708 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2358 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.6229 % / 86.1413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0486
|
|||
|
|
|||
|
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 | | 0.024804 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.027113 |
|
|||
|
| 2 5 | 1 2 | 16 | | 0.026766 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.016585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.505045 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.365864 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.746743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009712
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199764
|
|||
|
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= 1.133991
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686361 18.676823
|
|||
|
2 1.007853 27.425085
|
|||
|
3 1.138640 30.983959
|
|||
|
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= 1.138640
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686367 18.676983
|
|||
|
2 1.007854 27.425108
|
|||
|
3 1.138494 30.979996
|
|||
|
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= 1.138494
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686366 18.676978
|
|||
|
2 1.007854 27.425108
|
|||
|
3 1.138498 30.980120
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -193.022687234050863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2975 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1559 % / 0.5466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8894
|
|||
|
|
|||
|
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 | | 0.995147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021218 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027961 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029336 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019103 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027185 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020322 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199296
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3631 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1754 % / 0.4615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4907
|
|||
|
|
|||
|
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 | | 0.989937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.018923 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026000 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018685 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199362
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.6391 % / 86.1343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0477
|
|||
|
|
|||
|
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 | | 0.023983 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.025479 |
|
|||
|
| 2 5 | 1 2 | 16 | | 0.027380 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.016607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.507048 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.366037 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.745769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199773
|
|||
|
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= 1.007854
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686272 18.674423
|
|||
|
2 1.007875 27.425661
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -193.153311192589825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1547 % / 0.5434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9270
|
|||
|
|
|||
|
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 | | 0.995168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.021047 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027710 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029293 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019065 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027145 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020276 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020617 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199301
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1732 % / 0.4571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5567
|
|||
|
|
|||
|
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 | | 0.989964 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.018602 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025517 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018663 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015877
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.686272
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686072 18.668960
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.686072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686071 18.668955
|
|||
|
|
|||
|
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 -193.475114257077763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1523 % / 0.5360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0120
|
|||
|
|
|||
|
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 | | 0.995216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020656 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027143 |
|
|||
|
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029191 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018976 |
|
|||
|
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027051 |
|
|||
|
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020171 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016593
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.304652
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6998131072 19.0428833341
|
|||
|
2 1.0546715491 28.6990727380
|
|||
|
3 1.1597357539 31.5580151822
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -193.461372625093759
|
|||
|
@@ 7 2 -193.106514183146857
|
|||
|
@@ 7 3 -193.001449978324388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9951
|
|||
|
|
|||
|
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 | | 0.983982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.065059 |
|
|||
|
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035687 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.051711 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036463 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052682 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197274
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0858
|
|||
|
|
|||
|
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 | | 0.983801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080899 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.059462 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197353
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4554 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0676
|
|||
|
|
|||
|
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 | | 0.037583 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.051697 |
|
|||
|
| 3 5 | 1 2 | 16 | | 0.018256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.686065 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.690065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199544
|
|||
|
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= 1.159736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699722 19.040414
|
|||
|
2 1.054728 28.700600
|
|||
|
3 1.164628 31.691152
|
|||
|
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= 1.164628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699726 19.040521
|
|||
|
2 1.054727 28.700576
|
|||
|
3 1.164476 31.687002
|
|||
|
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= 1.164476
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699726 19.040518
|
|||
|
2 1.054727 28.700577
|
|||
|
3 1.164481 31.687132
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -192.996705022881201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0183
|
|||
|
|
|||
|
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 | | 0.984081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.064401 |
|
|||
|
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035612 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.051108 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036372 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052578 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197295
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1561
|
|||
|
|
|||
|
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 | | 0.984079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.078703 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.057876 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197412
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0664
|
|||
|
|
|||
|
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 | | 0.037507 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.049970 |
|
|||
|
| 3 5 | 1 2 | 16 | | 0.018650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.688077 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.687801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199560
|
|||
|
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= 1.054727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699661 19.038732
|
|||
|
2 1.054764 28.701582
|
|||
|
|
|||
|
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -193.106421963665696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3271 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0343
|
|||
|
|
|||
|
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 | | 0.984149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.063939 |
|
|||
|
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035561 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.050705 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036310 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052508 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.072931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2042
|
|||
|
|
|||
|
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 | | 0.984265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.077198 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.056819 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.034154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197452
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031825
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.699661
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699475 19.033687
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.699475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.699475 19.033684
|
|||
|
|
|||
|
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 -193.461710712715529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0811
|
|||
|
|
|||
|
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 | | 0.984345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.062638 |
|
|||
|
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035405 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049529 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.036124 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052294 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.072714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197349
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032453
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.276745
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6864688868 18.6797686257
|
|||
|
2 1.0078266217 27.4243574194
|
|||
|
3 1.1339906522 30.8574553280
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -193.474716845496914
|
|||
|
@@ 7 2 -193.153359110578265
|
|||
|
@@ 7 3 -193.027195080035654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6798 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2921 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1573 % / 0.5506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8432
|
|||
|
|
|||
|
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 | | 0.995121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021436 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.021099 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.028280 |
|
|||
|
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019147 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020377 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027232 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029387 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3545 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1783 % / 0.4672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4064
|
|||
|
|
|||
|
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 | | 0.989902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.019294 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023345 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026639 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2358 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.6229 % / 86.1413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0486
|
|||
|
|
|||
|
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 | | 0.024804 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.027113 |
|
|||
|
| 3 5 | 1 2 | 16 | | 0.026766 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.016585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.505043 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.365864 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.746745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009712
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199764
|
|||
|
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= 1.133991
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686361 18.676823
|
|||
|
2 1.007853 27.425085
|
|||
|
3 1.138640 30.983959
|
|||
|
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= 1.138640
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686367 18.676983
|
|||
|
2 1.007854 27.425108
|
|||
|
3 1.138494 30.979996
|
|||
|
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= 1.138494
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686366 18.676978
|
|||
|
2 1.007854 27.425108
|
|||
|
3 1.138498 30.980120
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -193.022687234050409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2975 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1559 % / 0.5466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8894
|
|||
|
|
|||
|
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 | | 0.995147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021218 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020837 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027961 |
|
|||
|
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019103 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020322 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027185 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199296
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3631 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1754 % / 0.4615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4907
|
|||
|
|
|||
|
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 | | 0.989937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.018923 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022753 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026000 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199362
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.6391 % / 86.1343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0477
|
|||
|
|
|||
|
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 | | 0.023983 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.025479 |
|
|||
|
| 3 5 | 1 2 | 16 | | 0.027380 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.016607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.507049 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.366037 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.745768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199773
|
|||
|
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= 1.007854
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686272 18.674423
|
|||
|
2 1.007875 27.425661
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -193.153311192566207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1547 % / 0.5434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9270
|
|||
|
|
|||
|
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 | | 0.995168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.021047 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020617 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027710 |
|
|||
|
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019065 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020276 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027145 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199301
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1732 % / 0.4571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5567
|
|||
|
|
|||
|
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 | | 0.989964 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.018602 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022293 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025517 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015877
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.686272
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686072 18.668960
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.686072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.686071 18.668955
|
|||
|
|
|||
|
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 -193.475114257076399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1523 % / 0.5360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0120
|
|||
|
|
|||
|
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 | | 0.995216 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020656 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020157 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027143 |
|
|||
|
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018976 |
|
|||
|
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020171 |
|
|||
|
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027051 |
|
|||
|
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016593
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.436704
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6116092801 16.6427351077
|
|||
|
2 0.6148787402 16.7317016430
|
|||
|
3 1.2467416334 33.9255655977
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -193.549576452132641
|
|||
|
@@ 8 2 -193.546306992022096
|
|||
|
@@ 8 3 -192.914444098826721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5354 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2024
|
|||
|
|
|||
|
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 | | 0.701719 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.701719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037395 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030388 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030388 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5995 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3907
|
|||
|
|
|||
|
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 | | -0.701908 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.701908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037428 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027630 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027630 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0004 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0020
|
|||
|
|
|||
|
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 | | -0.001336 |
|
|||
|
| 2 7 | 2 1 | 13 | | 0.000507 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.001336 |
|
|||
|
| 3 6 | 2 1 | 11 | | -0.000507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704758 |
|
|||
|
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9967
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 1.246742
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611566 16.641547
|
|||
|
2 0.614835 16.730507
|
|||
|
3 1.255795 34.171909
|
|||
|
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= 1.255795
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611565 16.641531
|
|||
|
2 0.614837 16.730574
|
|||
|
3 1.255386 34.160797
|
|||
|
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= 1.255386
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611565 16.641528
|
|||
|
2 0.614837 16.730571
|
|||
|
3 1.255405 34.161298
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -192.905781092359206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5384 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2108
|
|||
|
|
|||
|
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 | | 0.701730 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.701730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037345 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030336 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030336 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6020 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3980 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3983
|
|||
|
|
|||
|
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 | | -0.701917 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.701917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037384 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027588 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027588 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0004 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0020
|
|||
|
|
|||
|
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 | | -0.001350 |
|
|||
|
| 2 7 | 2 1 | 13 | | 0.000503 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.001350 |
|
|||
|
| 3 6 | 2 1 | 11 | | -0.000503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704705 |
|
|||
|
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704705 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9966
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.614837
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611445 16.638255
|
|||
|
2 0.614714 16.727228
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.614714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611445 16.638255
|
|||
|
2 0.614714 16.727227
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -193.546471423278774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2382
|
|||
|
|
|||
|
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 | | 0.701764 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.701764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037187 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030174 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030174 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4233
|
|||
|
|
|||
|
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 | | -0.701946 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.701946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037212 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027440 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027440 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023578
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.611445
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611444 16.638238
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -193.549741719564935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2382
|
|||
|
|
|||
|
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 | | 0.701764 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.701764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037187 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.030174 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.030174 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198543
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024100
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.404442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5837398359 15.8843689524
|
|||
|
2 0.6171935096 16.7946897221
|
|||
|
3 1.2229959846 33.2794136237
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -193.577445896387871
|
|||
|
@@ 8 2 -193.543992222634159
|
|||
|
@@ 8 3 -192.938189747671260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6157 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 0.3027 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.0999
|
|||
|
|
|||
|
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 | | 0.705329 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.705329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016294 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014234 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014234 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199615
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5803 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0873 % / 0.3324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.4034
|
|||
|
|
|||
|
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 | | 0.705392 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.705392 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016314 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015564 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015564 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9981
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199580
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 99.2832 % / 0.7166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0016
|
|||
|
|
|||
|
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 | | 0.000900 |
|
|||
|
| 2 7 | 2 1 | 13 | | 0.000627 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.000900 |
|
|||
|
| 3 6 | 2 1 | 11 | | -0.000627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.993514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 1.222996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.583680 15.882751
|
|||
|
2 0.617142 16.793297
|
|||
|
3 1.231105 33.500062
|
|||
|
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= 1.231105
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.583684 15.882853
|
|||
|
2 0.617146 16.793394
|
|||
|
3 1.230761 33.490701
|
|||
|
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= 1.230761
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.583684 15.882848
|
|||
|
2 0.617146 16.793390
|
|||
|
3 1.230775 33.491099
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -192.930410462766815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6164 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0815 % / 0.3021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1145
|
|||
|
|
|||
|
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 | | 0.705331 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.705331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016277 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014217 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014217 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016277 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199616
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5812 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0872 % / 0.3317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.4193
|
|||
|
|
|||
|
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 | | 0.705395 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.705395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016295 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015540 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015540 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9981
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199581
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 99.2670 % / 0.7328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0016
|
|||
|
|
|||
|
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 | | 0.000874 |
|
|||
|
| 2 7 | 2 1 | 13 | | 0.000630 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.000874 |
|
|||
|
| 3 6 | 2 1 | 11 | | -0.000630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.993364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000310
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.617146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.583520 15.878390
|
|||
|
2 0.617003 16.789504
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.617003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.583520 15.878388
|
|||
|
2 0.617003 16.789502
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -193.544182854688103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0811 % / 0.3004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1602
|
|||
|
|
|||
|
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 | | 0.705339 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.705339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016206 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014144 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014144 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5839 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0867 % / 0.3294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.4698
|
|||
|
|
|||
|
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 | | 0.705405 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.705405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.016220 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.015454 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015454 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9981
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199583
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012901
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.583509 15.878079
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -193.577677051397160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0811 % / 0.3004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1602
|
|||
|
|
|||
|
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 | | 0.705339 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.705339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016206 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014144 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014144 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012352
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -193.8263702746
|
|||
|
Total MP2 energy: -194.1521404780
|
|||
|
Total CC2 energy: -194.1531384984
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.2073423 | 32.85345 | 264981.002 | 99.26 |
|
|||
|
| ^1Ag | 2 | 1.3942737 | 37.94012 | 306007.700 | 98.62 |
|
|||
|
| ^1Ag | 3 | 1.6068916 | 43.72574 | 352671.938 | 96.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.0955635 | 29.81180 | 240448.391 | 99.79 |
|
|||
|
| ^3Ag | 2 | 1.1541413 | 31.40578 | 253304.731 | 99.74 |
|
|||
|
| ^3Ag | 3 | 1.4837565 | 40.37507 | 325646.906 | 99.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5495119 | 14.95298 | 120603.921 | 98.09 |
|
|||
|
| ^1B3u | 2 | 1.6534846 | 44.99360 | 362897.916 | 98.04 |
|
|||
|
| ^1B3u | 3 | 2.1642551 | 58.89238 | 474999.080 | 94.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5178543 | 14.09153 | 113655.887 | 99.38 |
|
|||
|
| ^3B3u | 2 | 1.6153075 | 43.95475 | 354519.011 | 99.42 |
|
|||
|
| ^3B3u | 3 | 2.1423872 | 58.29732 | 470199.645 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5495119 | 14.95298 | 120603.925 | 98.09 |
|
|||
|
| ^1B2u | 2 | 1.6534845 | 44.99360 | 362897.892 | 98.04 |
|
|||
|
| ^1B2u | 3 | 2.1642556 | 58.89239 | 474999.189 | 94.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5178543 | 14.09153 | 113655.871 | 99.38 |
|
|||
|
| ^3B2u | 2 | 1.6153075 | 43.95475 | 354519.021 | 99.42 |
|
|||
|
| ^3B2u | 3 | 2.1423856 | 58.29728 | 470199.290 | 98.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1934579 | 32.47564 | 261933.720 | 99.19 |
|
|||
|
| ^1B1g | 2 | 1.2073423 | 32.85345 | 264980.996 | 99.14 |
|
|||
|
| ^1B1g | 3 | 1.9434098 | 52.88287 | 426529.143 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1541413 | 31.40578 | 253304.731 | 99.74 |
|
|||
|
| ^3B1g | 2 | 1.1937908 | 32.48470 | 262006.803 | 99.70 |
|
|||
|
| ^3B1g | 3 | 1.9434088 | 52.88284 | 426528.922 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6133045 | 16.68886 | 134604.774 | 98.97 |
|
|||
|
| ^1B1u | 2 | 0.6788122 | 18.47142 | 148982.046 | 98.88 |
|
|||
|
| ^1B1u | 3 | 1.5575099 | 42.38200 | 341833.906 | 97.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5443088 | 14.81140 | 119461.972 | 99.71 |
|
|||
|
| ^3B1u | 2 | 0.5846844 | 15.91007 | 128323.393 | 99.68 |
|
|||
|
| ^3B1u | 3 | 1.4865687 | 40.45159 | 326264.121 | 99.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.7013719 | 19.08530 | 153933.349 | 98.42 |
|
|||
|
| ^1B2g | 2 | 1.0575240 | 28.77669 | 232099.686 | 98.79 |
|
|||
|
| ^1B2g | 3 | 1.6224498 | 44.14911 | 356086.570 | 97.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6865165 | 18.68107 | 150672.962 | 99.52 |
|
|||
|
| ^3B2g | 2 | 1.0101598 | 27.48785 | 221704.449 | 99.61 |
|
|||
|
| ^3B2g | 3 | 1.6068531 | 43.72470 | 352663.478 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.7013718 | 19.08530 | 153933.315 | 98.42 |
|
|||
|
| ^1B3g | 2 | 1.0575241 | 28.77669 | 232099.705 | 98.79 |
|
|||
|
| ^1B3g | 3 | 1.6224496 | 44.14910 | 356086.529 | 97.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6865165 | 18.68107 | 150672.964 | 99.52 |
|
|||
|
| ^3B3g | 2 | 1.0101600 | 27.48785 | 221704.493 | 99.61 |
|
|||
|
| ^3B3g | 3 | 1.6068540 | 43.72472 | 352663.683 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.6133047 | 16.68887 | 134604.817 | 98.97 |
|
|||
|
| ^1Au | 2 | 0.6167543 | 16.78274 | 135361.916 | 99.00 |
|
|||
|
| ^1Au | 3 | 2.1441486 | 58.34525 | 470586.226 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5846844 | 15.91007 | 128323.393 | 99.68 |
|
|||
|
| ^3Au | 2 | 0.6185390 | 16.83130 | 135753.618 | 99.66 |
|
|||
|
| ^3Au | 3 | 2.1441482 | 58.34524 | 470586.121 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -192.9457962060
|
|||
|
2 ^1Ag -192.7588648149
|
|||
|
3 ^1Ag -192.5462468984
|
|||
|
1 ^3Ag -193.0575750081
|
|||
|
2 ^3Ag -192.9989972114
|
|||
|
3 ^3Ag -192.6693820065
|
|||
|
1 ^1B3u -193.6036265950
|
|||
|
2 ^1B3u -192.4996539151
|
|||
|
3 ^1B3u -191.9888834229
|
|||
|
1 ^3B3u -193.6352841689
|
|||
|
2 ^3B3u -192.5378310169
|
|||
|
3 ^3B3u -192.0107512603
|
|||
|
1 ^1B2u -193.6036265794
|
|||
|
2 ^1B2u -192.4996540235
|
|||
|
3 ^1B2u -191.9888829274
|
|||
|
1 ^3B2u -193.6352842416
|
|||
|
2 ^3B2u -192.5378309710
|
|||
|
3 ^3B2u -192.0107528783
|
|||
|
1 ^1B1g -192.9596806435
|
|||
|
2 ^1B1g -192.9457962358
|
|||
|
3 ^1B1g -192.2097287083
|
|||
|
1 ^3B1g -192.9989972114
|
|||
|
2 ^3B1g -192.9593476544
|
|||
|
3 ^3B1g -192.2097297185
|
|||
|
1 ^1B1u -193.5398340141
|
|||
|
2 ^1B1u -193.4743263421
|
|||
|
3 ^1B1u -192.5956286074
|
|||
|
1 ^3B1u -193.6088296975
|
|||
|
2 ^3B1u -193.5684540948
|
|||
|
3 ^3B1u -192.6665697682
|
|||
|
1 ^1B2g -193.4517665495
|
|||
|
2 ^1B2g -193.0956145049
|
|||
|
3 ^1B2g -192.5306886903
|
|||
|
1 ^3B2g -193.4666219653
|
|||
|
2 ^3B2g -193.1429786902
|
|||
|
3 ^3B2g -192.5462854467
|
|||
|
1 ^1B3g -193.4517667006
|
|||
|
2 ^1B3g -193.0956144226
|
|||
|
3 ^1B3g -192.5306888764
|
|||
|
1 ^3B3g -193.4666219541
|
|||
|
2 ^3B3g -193.1429784938
|
|||
|
3 ^3B3g -192.5462845125
|
|||
|
1 ^1Au -193.5398338205
|
|||
|
2 ^1Au -193.5363842211
|
|||
|
3 ^1Au -192.0089898666
|
|||
|
1 ^3Au -193.5684540948
|
|||
|
2 ^3Au -193.5345994963
|
|||
|
3 ^3Au -192.0089903461
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -193.8263702746
|
|||
|
Total RSTAR energy: -194.1531384984
|
|||
|
Total CCSD energy: -194.1578786150
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.2023393 | 32.71732 | 263882.965 | 98.08 |
|
|||
|
| ^1Ag | 2 | 1.2901866 | 35.10776 | 283163.226 | 1.80 |
|
|||
|
| ^1Ag | 3 | 1.3821751 | 37.61090 | 303352.373 | 80.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.0921886 | 29.71996 | 239707.679 | 99.73 |
|
|||
|
| ^3Ag | 2 | 1.1508714 | 31.31680 | 252587.082 | 99.56 |
|
|||
|
| ^3Ag | 3 | 1.3141778 | 35.76060 | 288428.691 | 0.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5507210 | 14.98588 | 120869.293 | 97.75 |
|
|||
|
| ^1B3u | 2 | 1.4461659 | 39.35218 | 317396.722 | 0.04 |
|
|||
|
| ^1B3u | 3 | 1.4961880 | 40.71335 | 328375.308 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5190957 | 14.12531 | 113928.340 | 99.36 |
|
|||
|
| ^3B3u | 2 | 1.4192602 | 38.62003 | 311491.598 | 0.11 |
|
|||
|
| ^3B3u | 3 | 1.4392753 | 39.16467 | 315884.406 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5507210 | 14.98588 | 120869.298 | 97.75 |
|
|||
|
| ^1B2u | 2 | 1.4461659 | 39.35218 | 317396.728 | 0.04 |
|
|||
|
| ^1B2u | 3 | 1.5373247 | 41.83273 | 337403.775 | 0.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5190957 | 14.12531 | 113928.340 | 99.36 |
|
|||
|
| ^3B2u | 2 | 1.4192602 | 38.62003 | 311491.598 | 0.11 |
|
|||
|
| ^3B2u | 3 | 1.4392753 | 39.16467 | 315884.405 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1898455 | 32.37734 | 261140.896 | 98.12 |
|
|||
|
| ^1B1g | 2 | 1.2023387 | 32.71730 | 263882.840 | 96.97 |
|
|||
|
| ^1B1g | 3 | 1.3785386 | 37.51194 | 302554.256 | 0.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1508714 | 31.31680 | 252587.082 | 99.56 |
|
|||
|
| ^3B1g | 2 | 1.1886328 | 32.34434 | 260874.743 | 99.30 |
|
|||
|
| ^3B1g | 3 | 1.3141778 | 35.76060 | 288428.691 | 0.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6108848 | 16.62302 | 134073.722 | 98.62 |
|
|||
|
| ^1B1u | 2 | 0.6750057 | 18.36784 | 148146.626 | 98.53 |
|
|||
|
| ^1B1u | 3 | 1.5572777 | 42.37568 | 341782.936 | 96.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5414478 | 14.73354 | 118834.055 | 99.68 |
|
|||
|
| ^3B1u | 2 | 0.5826354 | 15.85432 | 127873.683 | 99.64 |
|
|||
|
| ^3B1u | 3 | 1.4450514 | 39.32185 | 317152.131 | 14.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6977050 | 18.98552 | 153128.537 | 97.76 |
|
|||
|
| ^1B2g | 2 | 1.0550993 | 28.71071 | 231567.533 | 98.20 |
|
|||
|
| ^1B2g | 3 | 1.3046518 | 35.50138 | 286337.963 | 0.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6838270 | 18.60788 | 150082.673 | 99.42 |
|
|||
|
| ^3B2g | 2 | 1.0077724 | 27.42288 | 221180.480 | 99.50 |
|
|||
|
| ^3B2g | 3 | 1.2767450 | 34.74200 | 280213.129 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6977050 | 18.98552 | 153128.537 | 97.76 |
|
|||
|
| ^1B3g | 2 | 1.0550993 | 28.71071 | 231567.533 | 98.20 |
|
|||
|
| ^1B3g | 3 | 1.3046518 | 35.50138 | 286337.963 | 0.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6838270 | 18.60788 | 150082.673 | 99.42 |
|
|||
|
| ^3B3g | 2 | 1.0077724 | 27.42288 | 221180.479 | 99.50 |
|
|||
|
| ^3B3g | 3 | 1.2767450 | 34.74200 | 280213.129 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.6108848 | 16.62302 | 134073.722 | 98.62 |
|
|||
|
| ^1Au | 2 | 0.6140906 | 16.71026 | 134777.311 | 98.68 |
|
|||
|
| ^1Au | 3 | 1.4367042 | 39.09471 | 315320.120 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5826354 | 15.85432 | 127873.683 | 99.64 |
|
|||
|
| ^3Au | 2 | 0.6162233 | 16.76829 | 135245.372 | 99.61 |
|
|||
|
| ^3Au | 3 | 1.4044419 | 38.21681 | 308239.360 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -192.9555393466
|
|||
|
2 ^1Ag -192.8676920136
|
|||
|
3 ^1Ag -192.7757034902
|
|||
|
1 ^3Ag -193.0656900587
|
|||
|
2 ^3Ag -193.0070071786
|
|||
|
3 ^3Ag -192.8437007909
|
|||
|
1 ^1B3u -193.6071575891
|
|||
|
2 ^1B3u -192.7117127291
|
|||
|
3 ^1B3u -192.6616906078
|
|||
|
1 ^3B3u -193.6387828972
|
|||
|
2 ^3B3u -192.7386184510
|
|||
|
3 ^3B3u -192.7186033483
|
|||
|
1 ^1B2u -193.6071575671
|
|||
|
2 ^1B2u -192.7117127000
|
|||
|
3 ^1B2u -192.6205538860
|
|||
|
1 ^3B2u -193.6387828978
|
|||
|
2 ^3B2u -192.7386184530
|
|||
|
3 ^3B2u -192.7186033492
|
|||
|
1 ^1B1g -192.9680331326
|
|||
|
2 ^1B1g -192.9555399177
|
|||
|
3 ^1B1g -192.7793399778
|
|||
|
1 ^3B1g -193.0070071786
|
|||
|
2 ^3B1g -192.9692458158
|
|||
|
3 ^3B1g -192.8437007909
|
|||
|
1 ^1B1u -193.5469937839
|
|||
|
2 ^1B1u -193.4828729150
|
|||
|
3 ^1B1u -192.6006009601
|
|||
|
1 ^3B1u -193.6164308165
|
|||
|
2 ^3B1u -193.5752432410
|
|||
|
3 ^3B1u -192.7128271684
|
|||
|
1 ^1B2g -193.4601736552
|
|||
|
2 ^1B2g -193.1027792900
|
|||
|
3 ^1B2g -192.8532268465
|
|||
|
1 ^3B2g -193.4740516366
|
|||
|
2 ^3B2g -193.1501061896
|
|||
|
3 ^3B2g -192.8811336463
|
|||
|
1 ^1B3g -193.4601736552
|
|||
|
2 ^1B3g -193.1027792899
|
|||
|
3 ^1B3g -192.8532268481
|
|||
|
1 ^3B3g -193.4740516368
|
|||
|
2 ^3B3g -193.1501061898
|
|||
|
3 ^3B3g -192.8811336463
|
|||
|
1 ^1Au -193.5469937840
|
|||
|
2 ^1Au -193.5437879945
|
|||
|
3 ^1Au -192.7211744227
|
|||
|
1 ^3Au -193.5752432410
|
|||
|
2 ^3Au -193.5416553541
|
|||
|
3 ^3Au -192.7534367394
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -193.8263702746
|
|||
|
Total RSTAR energy: -194.1578786150
|
|||
|
Total CC3 energy: -194.1611857323
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.1881398 | 32.33093 | 260766.552 | 0.36 |
|
|||
|
| ^1Ag | 2 | 1.1960823 | 32.54705 | 262509.719 | 69.77 |
|
|||
|
| ^1Ag | 3 | 1.1995854 | 32.64238 | 263278.555 | 39.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.0916156 | 29.70437 | 239581.921 | 99.65 |
|
|||
|
| ^3Ag | 2 | 1.1486734 | 31.25699 | 252104.669 | 99.15 |
|
|||
|
| ^3Ag | 3 | 1.2069431 | 32.84259 | 264893.380 | 2.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5549043 | 15.09971 | 121787.413 | 97.47 |
|
|||
|
| ^1B3u | 2 | 1.3203096 | 35.92745 | 289774.470 | 0.02 |
|
|||
|
| ^1B3u | 3 | 1.3698299 | 37.27497 | 300642.902 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5236539 | 14.24935 | 114928.746 | 99.27 |
|
|||
|
| ^3B3u | 2 | 1.2969388 | 35.29150 | 284645.170 | 0.04 |
|
|||
|
| ^3B3u | 3 | 1.3099693 | 35.64608 | 287505.018 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5549043 | 15.09971 | 121787.413 | 97.47 |
|
|||
|
| ^1B2u | 2 | 1.3203097 | 35.92746 | 289774.487 | 0.02 |
|
|||
|
| ^1B2u | 3 | 1.3698294 | 37.27495 | 300642.797 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5236539 | 14.24935 | 114928.746 | 99.27 |
|
|||
|
| ^3B2u | 2 | 1.2969388 | 35.29150 | 284645.170 | 0.04 |
|
|||
|
| ^3B2u | 3 | 1.3099693 | 35.64608 | 287505.018 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1870264 | 32.30063 | 260522.189 | 96.28 |
|
|||
|
| ^1B1g | 2 | 1.1961055 | 32.54769 | 262514.805 | 54.25 |
|
|||
|
| ^1B1g | 3 | 1.1995819 | 32.64228 | 263277.789 | 25.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1486595 | 31.25661 | 252101.612 | 99.14 |
|
|||
|
| ^3B1g | 2 | 1.1503283 | 31.30203 | 252467.884 | 0.92 |
|
|||
|
| ^3B1g | 3 | 1.1845895 | 32.23432 | 259987.334 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.6114455 | 16.63828 | 134196.769 | 98.55 |
|
|||
|
| ^1B1u | 2 | 0.6748078 | 18.36245 | 148103.188 | 98.45 |
|
|||
|
| ^1B1u | 3 | 1.4907284 | 40.56478 | 327177.055 | 0.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5427022 | 14.76768 | 119109.364 | 99.66 |
|
|||
|
| ^3B1u | 2 | 0.5835127 | 15.87819 | 128066.241 | 99.62 |
|
|||
|
| ^3B1u | 3 | 1.2927767 | 35.17824 | 283731.676 | 1.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6994750 | 19.03368 | 153517.021 | 97.37 |
|
|||
|
| ^1B2g | 2 | 1.0547638 | 28.70158 | 231493.887 | 97.47 |
|
|||
|
| ^1B2g | 3 | 1.1644807 | 31.68713 | 255573.972 | 0.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6860715 | 18.66895 | 150575.283 | 99.31 |
|
|||
|
| ^3B2g | 2 | 1.0078745 | 27.42566 | 221202.891 | 99.37 |
|
|||
|
| ^3B2g | 3 | 1.1384985 | 30.98012 | 249871.536 | 0.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6994750 | 19.03368 | 153517.021 | 97.37 |
|
|||
|
| ^1B3g | 2 | 1.0547638 | 28.70158 | 231493.887 | 97.47 |
|
|||
|
| ^1B3g | 3 | 1.1644807 | 31.68713 | 255573.972 | 0.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6860715 | 18.66895 | 150575.283 | 99.31 |
|
|||
|
| ^3B3g | 2 | 1.0078745 | 27.42566 | 221202.891 | 99.37 |
|
|||
|
| ^3B3g | 3 | 1.1384985 | 30.98012 | 249871.536 | 0.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.6114440 | 16.63824 | 134196.448 | 98.55 |
|
|||
|
| ^1Au | 2 | 0.6147143 | 16.72723 | 134914.195 | 98.61 |
|
|||
|
| ^1Au | 3 | 1.2554046 | 34.16130 | 275529.468 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5835087 | 15.87808 | 128065.351 | 99.62 |
|
|||
|
| ^3Au | 2 | 0.6170029 | 16.78950 | 135416.478 | 99.58 |
|
|||
|
| ^3Au | 3 | 1.2307753 | 33.49110 | 270123.946 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -192.9730458860
|
|||
|
2 ^1Ag -192.9651034352
|
|||
|
3 ^1Ag -192.9616003618
|
|||
|
1 ^3Ag -193.0695701710
|
|||
|
2 ^3Ag -193.0125123292
|
|||
|
3 ^3Ag -192.9542426765
|
|||
|
1 ^1B3u -193.6062814455
|
|||
|
2 ^1B3u -192.8408760870
|
|||
|
3 ^1B3u -192.7913558661
|
|||
|
1 ^3B3u -193.6375318292
|
|||
|
2 ^3B3u -192.8642468964
|
|||
|
3 ^3B3u -192.8512164703
|
|||
|
1 ^1B2u -193.6062814437
|
|||
|
2 ^1B2u -192.8408760077
|
|||
|
3 ^1B2u -192.7913563443
|
|||
|
1 ^3B2u -193.6375318292
|
|||
|
2 ^3B2u -192.8642468963
|
|||
|
3 ^3B2u -192.8512164708
|
|||
|
1 ^1B1g -192.9741592856
|
|||
|
2 ^1B1g -192.9650802602
|
|||
|
3 ^1B1g -192.9616038492
|
|||
|
1 ^3B1g -193.0125262615
|
|||
|
2 ^3B1g -193.0108574020
|
|||
|
3 ^3B1g -192.9765962643
|
|||
|
1 ^1B1u -193.5497402575
|
|||
|
2 ^1B1u -193.4863779505
|
|||
|
3 ^1B1u -192.6704573689
|
|||
|
1 ^3B1u -193.6184835326
|
|||
|
2 ^3B1u -193.5776729993
|
|||
|
3 ^3B1u -192.8684090812
|
|||
|
1 ^1B2g -193.4617107127
|
|||
|
2 ^1B2g -193.1064219636
|
|||
|
3 ^1B2g -192.9967050243
|
|||
|
1 ^3B2g -193.4751142571
|
|||
|
2 ^3B2g -193.1533111926
|
|||
|
3 ^3B2g -193.0226872341
|
|||
|
1 ^1B3g -193.4617107127
|
|||
|
2 ^1B3g -193.1064219637
|
|||
|
3 ^1B3g -192.9967050229
|
|||
|
1 ^3B3g -193.4751142571
|
|||
|
2 ^3B3g -193.1533111926
|
|||
|
3 ^3B3g -193.0226872341
|
|||
|
1 ^1Au -193.5497417196
|
|||
|
2 ^1Au -193.5464714233
|
|||
|
3 ^1Au -192.9057810924
|
|||
|
1 ^3Au -193.5776770514
|
|||
|
2 ^3Au -193.5441828547
|
|||
|
3 ^3Au -192.9304104628
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 2198.396 398.617
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:43:32 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 36 minutes 39 seconds
|
|||
|
Total wall time used in DALTON: 6 minutes 39 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:43:32 2019
|
|||
|
Host name : nazare079.cluster
|