16385 lines
702 KiB
Plaintext
16385 lines
702 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:45:23 2019
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Host name : nazare089.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.000
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.00000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
|
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---------------
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|
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F _1 18.998403
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F _2 18.998403
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|
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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 1.0000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.058354 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.058354
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 10.640189 0.000000 1.000000 0.000000
|
|||
|
IC 10.640189 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 47497.18 MHz ( 1.584335 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 40.500000000000 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: 0.06 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
|
|||
|
-26.398767 -2.018553 -0.749297
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.863517
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.863517
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.399299 -1.359688 -0.444796
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.596483
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.596483
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:45:23 2019
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -198.229718085 3.28D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.995516
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.530741701 6.37D-01 -3.01D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.987665
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.547014360 1.74D-01 -1.63D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.993606
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.548294023 3.66D-02 -1.28D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.991722
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.548361123 3.86D-03 -6.71D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.992008
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.548361862 4.63D-04 -7.39D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.991983
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.548361876 4.09D-05 -1.41D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.991984
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.548361876 3.87D-06 -1.09D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.991983
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.548361876 3.28D-07 -9.66D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.548361876154 3.28D-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 -26.38264310 -2.08802006 -0.89502295 1.43111577 1.51767824
|
|||
|
3.68797053 4.15511519 7.55685909
|
|||
|
|
|||
|
2 B3u -0.93983382 1.34936667 3.25744337
|
|||
|
|
|||
|
3 B2u -0.93983382 1.34936667 3.25744337
|
|||
|
|
|||
|
4 B1g 3.68797053
|
|||
|
|
|||
|
5 B1u -26.38184043 -1.36801306 0.55431247 1.32403012 2.39624428
|
|||
|
4.06784617 5.58641949 8.36485864
|
|||
|
|
|||
|
6 B2g -0.55032276 1.49094111 4.90840546
|
|||
|
|
|||
|
7 B3g -0.55032276 1.49094111 4.90840546
|
|||
|
|
|||
|
8 Au 4.06784617
|
|||
|
|
|||
|
E(LUMO) : 0.55431247 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.55032276 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 1.10463522 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.028 0.007
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.548361876154
|
|||
|
@ Nuclear repulsion: 40.500000000000
|
|||
|
@ Electronic energy: -239.048361876154
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000328069
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:45:23 2019
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7076 -0.0006 -0.0113 0.0154 -0.3922 0.0000 0.1478
|
|||
|
2 F :s 0.0039 0.6426 0.2103 -0.0412 -1.6617 0.0000 0.6677
|
|||
|
3 F :s -0.0012 -0.1121 0.1695 0.2650 2.0177 -0.0000 -0.5698
|
|||
|
4 F :pz -0.0019 -0.2490 0.6773 -0.8324 -0.0452 -0.0000 -0.4667
|
|||
|
5 F :pz 0.0015 0.0725 -0.0750 1.2115 -0.0221 0.0000 0.4928
|
|||
|
6 F :dxx -0.0005 -0.0035 0.0034 -0.0245 -0.0763 -0.3471 0.2036
|
|||
|
7 F :dyy -0.0005 -0.0035 0.0034 -0.0245 -0.0763 0.3471 0.2036
|
|||
|
8 F :dzz -0.0008 0.0197 -0.0251 0.0614 -0.1484 -0.0000 -0.3570
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3663
|
|||
|
2 F :s 2.7947
|
|||
|
3 F :s -0.8812
|
|||
|
4 F :pz -0.0178
|
|||
|
5 F :pz -0.0426
|
|||
|
6 F :dxx -0.5917
|
|||
|
7 F :dyy -0.5917
|
|||
|
8 F :dzz -0.4941
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.6760 -0.9503 0.1226
|
|||
|
2 F :px -0.0449 1.0586 -0.0277
|
|||
|
3 F :dxz -0.0301 0.0352 0.6454
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.6760 -0.9503 0.1226
|
|||
|
2 F :py -0.0449 1.0586 -0.0277
|
|||
|
3 F :dyz -0.0301 0.0352 0.6454
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.6942
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7076 0.0019 0.0149 0.0105 0.5978 0.0000 -0.1901
|
|||
|
2 F :s 0.0032 0.7078 -0.3613 -0.0203 2.3162 0.0000 -0.4545
|
|||
|
3 F :s -0.0024 0.0816 -1.0405 -0.9217 -4.9966 -0.0000 2.2000
|
|||
|
4 F :pz -0.0019 0.1870 0.6234 -0.9982 -0.0681 0.0000 -0.4605
|
|||
|
5 F :pz 0.0019 -0.0504 0.8923 1.7521 1.6943 0.0000 -0.8847
|
|||
|
6 F :dxx -0.0004 0.0021 -0.0007 0.0076 0.0976 0.3604 -0.3168
|
|||
|
7 F :dyy -0.0004 0.0021 -0.0007 0.0076 0.0976 -0.3604 -0.3168
|
|||
|
8 F :dzz -0.0003 -0.0078 0.0129 -0.0564 0.1151 0.0000 0.5364
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.2904
|
|||
|
2 F :s 2.5666
|
|||
|
3 F :s 0.4365
|
|||
|
4 F :pz 0.2155
|
|||
|
5 F :pz -0.6534
|
|||
|
6 F :dxx -0.6078
|
|||
|
7 F :dyy -0.6078
|
|||
|
8 F :dzz -0.7194
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.7680 -0.9059 0.0126
|
|||
|
2 F :px 0.0579 1.4729 -0.2565
|
|||
|
3 F :dxz 0.0024 0.0120 0.8164
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.7680 -0.9059 0.0126
|
|||
|
2 F :py 0.0579 1.4729 -0.2565
|
|||
|
3 F :dyz 0.0024 0.0120 0.8164
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.7208
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.06 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:45:23 2019
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 35
|
|||
|
Number of t2 amplitudes : 2582
|
|||
|
Total number of amplitudes in ccsd : 2617
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -198.9156763940674466
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -198.9156455376679844
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -198.9170055610057091
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -198.9170930468763174
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -198.9170892388780487
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -198.9170890673015606
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -198.9170893676402159
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -198.9170893596009080
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -198.917089359601
|
|||
|
Final 2-norm of the CC vector function: 1.96684822D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5483618762
|
|||
|
|
|||
|
Total MP2 energy: -198.9156763941
|
|||
|
|
|||
|
Total CC2 energy: -198.9170893596
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2617
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3178405544 35.8602656543
|
|||
|
2 1.5028899796 40.8957166599
|
|||
|
3 1.6074302881 43.7404031612
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.599248805160784
|
|||
|
@@ 1 2 -197.414199380010757
|
|||
|
@@ 1 3 -197.309659071466655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.8603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0173
|
|||
|
|
|||
|
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 | | 0.963681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.080259 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.057263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196142
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2178 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.7822 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4237
|
|||
|
|
|||
|
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 | | 0.688799 |
|
|||
|
| 7 7 | 1 1 | 34 | | -0.688799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.031598 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.031598 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.027532 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.027532 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.030347 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.030347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198210
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.7404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1626 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0060
|
|||
|
|
|||
|
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 | | -0.216348 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.282968 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.282968 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.610419 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.610419 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.047777 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.047777 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.054592 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.054592 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.065454 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039178
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5199
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2229319522 33.2776712148
|
|||
|
2 1.3852697450 37.6951072643
|
|||
|
3 1.4453401449 39.3297059965
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.694157407369147
|
|||
|
@@ 1 2 -197.531819614650004
|
|||
|
@@ 1 3 -197.471749214716937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2060 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2090 % / 0.5850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1780
|
|||
|
|
|||
|
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 | | 0.945664 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.022893 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.017948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199204
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1378 % / 0.2507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.0113
|
|||
|
|
|||
|
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 | | 0.278608 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.278608 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.240803 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.608777 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.608777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.002844 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003348 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003504 |
|
|||
|
| 5 1 5 1 | 1 4 2 3 | 26 14 | (+) 339 | 0.002600 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.004831 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004121 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.004831 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004121 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.002566 |
|
|||
|
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002607 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004748 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003679 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.006258 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003762 |
|
|||
|
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002607 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.006258 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003762 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004748 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003679 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005316 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003473 |
|
|||
|
| 6 5 6 5 | 1 4 1 2 | 32 29 | (+) 525 | -0.002575 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005316 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003473 |
|
|||
|
| 7 5 7 5 | 1 4 1 2 | 34 29 | (+) 590 | 0.002575 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011015 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004617 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.005552 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.004232 |
|
|||
|
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.003320 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004371 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.005040 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004212 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.003411 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004212 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003411 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.006323 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.004656 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (+) 898 | 0.002575 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004656 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.002985 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002985 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004617 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.005552 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.004232 |
|
|||
|
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.003320 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004371 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004212 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003411 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.005040 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004212 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.003411 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (+) 1057 | 0.002575 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004656 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.006323 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.004656 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002985 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.002985 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004992 |
|
|||
|
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002707 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004992 |
|
|||
|
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002707 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006559 |
|
|||
|
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003453 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.005847 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.002633 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008528 |
|
|||
|
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002507 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.012204 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.008154 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.007433 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008113 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.002633 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008528 |
|
|||
|
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002507 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.012204 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.008154 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.007433 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008113 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003359 |
|
|||
|
| 1 5 5 1 | 4 1 2 3 | 31 13 | (-) 1751 | 0.002565 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.010439 |
|
|||
|
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.002851 |
|
|||
|
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.003179 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.010439 |
|
|||
|
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.002851 |
|
|||
|
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.003179 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.008295 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002970 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003226 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.010112 |
|
|||
|
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003535 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.008818 |
|
|||
|
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.002999 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002970 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003226 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.008818 |
|
|||
|
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.002999 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.010112 |
|
|||
|
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003535 |
|
|||
|
| 2 1 6 5 | 1 2 1 2 | 33 29 | (-) 1830 | -0.002832 |
|
|||
|
| 3 1 7 5 | 1 2 1 2 | 35 29 | (-) 1897 | -0.002832 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.005698 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.003979 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002818 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002818 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.003741 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.003979 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002818 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002818 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.003741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5179 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1569 % / 0.3251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.3682
|
|||
|
|
|||
|
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 | | -0.231183 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.231183 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.666355 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.666355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.014090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9976
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199517
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013886
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5215137032 14.1911097475
|
|||
|
2 1.2773603278 34.7587426549
|
|||
|
3 1.7251171991 46.9428269108
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.395575656439320
|
|||
|
@@ 2 2 -197.639729031781400
|
|||
|
@@ 2 3 -197.191972160541212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8882
|
|||
|
|
|||
|
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 | | 0.975168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.039645 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.050970 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034511 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034588 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038589 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028734
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.7587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.965177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.037299 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.043727 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.050679 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.045627 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.043103 |
|
|||
|
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.037873 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.052629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196744
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.9428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0526 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0957
|
|||
|
|
|||
|
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 | | 0.986527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.043162 |
|
|||
|
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.053618 |
|
|||
|
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.033976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027910
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4527519749 12.3200079418
|
|||
|
2 1.2493145649 33.9955786235
|
|||
|
3 1.6972365071 46.1841546891
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.464337384664475
|
|||
|
@@ 2 2 -197.667774794739699
|
|||
|
@@ 2 3 -197.219852852530153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1956 % / 0.4720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1974
|
|||
|
|
|||
|
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 | | 0.979152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024675 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.022820 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.016874 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3238 % / 0.7194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.966814 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.021776 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021106 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.022426 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.025773 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.021060 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.024659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020427
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.1842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3841 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1886 % / 0.4273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7034
|
|||
|
|
|||
|
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 | | 0.968905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.017922 |
|
|||
|
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.017516 |
|
|||
|
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.016609 |
|
|||
|
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021746 |
|
|||
|
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.016570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015695
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5215137032 14.1911097475
|
|||
|
2 1.2773603278 34.7587426549
|
|||
|
3 1.7251171991 46.9428269108
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.395575656439320
|
|||
|
@@ 3 2 -197.639729031781400
|
|||
|
@@ 3 3 -197.191972160541184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8882
|
|||
|
|
|||
|
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 | | 0.975168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.039645 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.050970 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038589 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034588 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028734
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.7587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.965177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.045627 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.043727 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.050679 |
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.037299 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.043103 |
|
|||
|
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.037873 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.052629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196744
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.9428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0526 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0957
|
|||
|
|
|||
|
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 | | 0.986527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.043162 |
|
|||
|
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.053618 |
|
|||
|
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.033976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027910
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4527519749 12.3200079418
|
|||
|
2 1.2493145649 33.9955786235
|
|||
|
3 1.6972365071 46.1841546891
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.464337384664503
|
|||
|
@@ 3 2 -197.667774794739699
|
|||
|
@@ 3 3 -197.219852852530153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1956 % / 0.4720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1974
|
|||
|
|
|||
|
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 | | 0.979152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024675 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018831 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.016874 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.022820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016342
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3238 % / 0.7194 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.966814 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.022426 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.021776 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021106 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.025773 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.021060 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.024659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020427
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.1842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3841 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1886 % / 0.4273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7034
|
|||
|
|
|||
|
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 | | 0.968905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.017922 |
|
|||
|
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.017516 |
|
|||
|
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.016609 |
|
|||
|
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021746 |
|
|||
|
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.016570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015695
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 1.4916425850 40.5896594857
|
|||
|
2 1.5028905997 40.8957335334
|
|||
|
3 1.7149628955 46.6665142566
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.425446774554075
|
|||
|
@@ 4 2 -197.414198759922101
|
|||
|
@@ 4 3 -197.202126464053435
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2904 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.7096 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5825
|
|||
|
|
|||
|
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 | | 0.682552 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.682552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.029849 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.029849 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9635
|
|||
|
|
|||
|
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 | | 0.687962 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.687962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.033414 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.031558 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197969
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.6665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9484
|
|||
|
|
|||
|
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 | | -0.679082 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.679082 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.041477 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.061390 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.041037 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.041477 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.061390 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.041037 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.041477 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.041477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039616
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 1.4453404620 39.3297146261
|
|||
|
2 1.4921387080 40.6031596777
|
|||
|
3 1.6936125571 46.0855419943
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.471748897586252
|
|||
|
@@ 4 2 -197.424950651611027
|
|||
|
@@ 4 3 -197.223476802492286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5179 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1569 % / 0.3251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.3683
|
|||
|
|
|||
|
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 | | 0.231181 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.231181 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.666356 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.666356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004792 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004430 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.003339 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008688 |
|
|||
|
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005265 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004338 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005326 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.003897 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004792 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005326 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.003897 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004338 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005194 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003615 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.004929 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004430 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.003339 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008688 |
|
|||
|
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005265 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.004929 |
|
|||
|
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005194 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003615 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.002839 |
|
|||
|
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.002839 |
|
|||
|
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003072 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003979 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003072 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003499 |
|
|||
|
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003889 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.006796 |
|
|||
|
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003889 |
|
|||
|
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006796 |
|
|||
|
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003499 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004294 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.005682 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.002914 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.003958 |
|
|||
|
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.002833 |
|
|||
|
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.002972 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.003301 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007542 |
|
|||
|
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004488 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002874 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004294 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.005682 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.002914 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008317 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005755 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.007965 |
|
|||
|
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.002833 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006124 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008317 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005755 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.003301 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007542 |
|
|||
|
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004488 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006124 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.007965 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.003958 |
|
|||
|
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.002972 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002874 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003649 |
|
|||
|
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003239 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003649 |
|
|||
|
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003239 |
|
|||
|
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003484 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005248 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013100 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.012782 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009132 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010166 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.005043 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007905 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004983 |
|
|||
|
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008778 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005248 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006406 |
|
|||
|
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003484 |
|
|||
|
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011140 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004305 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.005043 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007905 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006406 |
|
|||
|
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011140 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013100 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.012782 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004983 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004305 |
|
|||
|
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008778 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009132 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010166 |
|
|||
|
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002960 |
|
|||
|
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003947 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003983 |
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.003794 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009344 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005102 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005764 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009344 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005102 |
|
|||
|
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003947 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003983 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002960 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.003794 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9994
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199517
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002777
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6032 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2177 % / 0.4640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0701
|
|||
|
|
|||
|
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 | | -0.686213 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.686213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.004987 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.005420 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.011730 |
|
|||
|
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.007239 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004131 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.006043 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004131 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004987 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.006043 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004131 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004131 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005473 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003760 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003760 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.005420 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.011730 |
|
|||
|
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007239 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003760 |
|
|||
|
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.005473 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003760 |
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.016429 |
|
|||
|
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.004956 |
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | 0.005224 |
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | -0.003659 |
|
|||
|
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.004956 |
|
|||
|
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003659 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004000 |
|
|||
|
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004998 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.008891 |
|
|||
|
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.004998 |
|
|||
|
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.008891 |
|
|||
|
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.004000 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004492 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.005946 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004141 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.004352 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008305 |
|
|||
|
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005085 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.004492 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005946 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009537 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005965 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010256 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006395 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.009537 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.005965 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | -0.004352 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.008305 |
|
|||
|
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.005085 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006395 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.010256 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004141 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003683 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | 0.003683 |
|
|||
|
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003969 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005965 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.015253 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015017 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010573 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011672 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | 0.005940 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.009061 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005689 |
|
|||
|
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.009819 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005965 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008565 |
|
|||
|
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.003969 |
|
|||
|
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.013077 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.004901 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.005940 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.009061 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008565 |
|
|||
|
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.013077 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.015253 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.015017 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005689 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004901 |
|
|||
|
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.009819 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.010573 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.011672 |
|
|||
|
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.005572 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005472 |
|
|||
|
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.005259 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.012536 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007244 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.008792 |
|
|||
|
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003504 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.012536 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.007244 |
|
|||
|
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.005572 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005472 |
|
|||
|
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.003504 |
|
|||
|
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.005259 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.008792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003303
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.0855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3011 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6285 % / 1.0704 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6066
|
|||
|
|
|||
|
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 | | -0.667635 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.667635 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.213807 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.213807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.030600 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.030600 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.032071 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.032071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198294
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026069
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 35
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9806681682 26.6853383073
|
|||
|
2 1.3427333586 36.5376333126
|
|||
|
3 1.4517062160 39.5029356025
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.936421191404747
|
|||
|
@@ 5 2 -197.574356000993390
|
|||
|
@@ 5 3 -197.465383143639684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6668 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.956388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.072070 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.054370 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.037798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197653
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9719 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0281 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9503
|
|||
|
|
|||
|
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 | | -0.697184 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.697184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.034535 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.034535 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041978 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197961
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.5029 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7793
|
|||
|
|
|||
|
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 | | 0.618916 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.618916 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.354916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.048935 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.048935 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042259 |
|
|||
|
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.034706 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.034706 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197072
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034099
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5010
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 35
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8040579026 21.8795285158
|
|||
|
2 1.2335510320 33.5666310737
|
|||
|
3 1.2957325647 35.2586766523
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.113031456960897
|
|||
|
@@ 5 2 -197.683538327623125
|
|||
|
@@ 5 3 -197.621356794867893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1492 % / 0.3467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.976186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5666 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4927 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1909 % / 0.3164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0042
|
|||
|
|
|||
|
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 | | 0.678326 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.678326 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.015742 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.015742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2336 % / 0.4259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2731
|
|||
|
|
|||
|
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 | | 0.696780 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.696780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | 0.016274 |
|
|||
|
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.016274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016242
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8780063246 23.8917674364
|
|||
|
2 1.4143206278 38.4856219983
|
|||
|
3 1.4951652034 40.6855148078
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.039083035041557
|
|||
|
@@ 6 2 -197.502768731830088
|
|||
|
@@ 6 3 -197.421924156175209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9578 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6454
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.970205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.055488 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.077151 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.051031 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055325 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.047100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4856 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5570
|
|||
|
|
|||
|
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 | | 0.953172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.045198 |
|
|||
|
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.033663 |
|
|||
|
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.040224 |
|
|||
|
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.039184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197714
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7213 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5486
|
|||
|
|
|||
|
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 | | 0.957094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.030412 |
|
|||
|
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.035090 |
|
|||
|
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.044270 |
|
|||
|
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.045977 |
|
|||
|
| 2 5 6 6 | 2 6 1 1 | 34 22 | 790 | -0.032156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030191
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8193207373 22.2948513746
|
|||
|
2 1.3926173330 37.8950453069
|
|||
|
3 1.4514220303 39.4952025175
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.097768622274941
|
|||
|
@@ 6 2 -197.524472026557447
|
|||
|
@@ 6 3 -197.465667329292017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2258 % / 0.6274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.977897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.033786 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.024357 |
|
|||
|
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.019173 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.026836 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022724 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3237 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2063 % / 0.4700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1185
|
|||
|
|
|||
|
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 | | 0.949030 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.278699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.023261 |
|
|||
|
| 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.017405 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.023002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.4952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2592 % / 0.4850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5481
|
|||
|
|
|||
|
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 | | 0.965062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 2 | 1 3 1 1 | 19 9 | (-) 307 | -0.017262 |
|
|||
|
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.022204 |
|
|||
|
| 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.022846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017254
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2254
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 20
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8780063246 23.8917674364
|
|||
|
2 1.4143206278 38.4856219983
|
|||
|
3 1.4951652034 40.6855148078
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.039083035041557
|
|||
|
@@ 7 2 -197.502768731830088
|
|||
|
@@ 7 3 -197.421924156175209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9578 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6454
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.970205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.055488 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.077151 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.051031 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055325 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.047100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196934
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.4856 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5570
|
|||
|
|
|||
|
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 | | 0.953172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.045198 |
|
|||
|
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.033663 |
|
|||
|
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.040224 |
|
|||
|
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.039184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197714
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7213 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5486
|
|||
|
|
|||
|
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 | | 0.957094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.030412 |
|
|||
|
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.035090 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.044270 |
|
|||
|
| 1 5 5 7 | 3 4 1 1 | 25 21 | 745 | -0.032156 |
|
|||
|
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.045977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197708
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030191
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4485
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 20
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8193207373 22.2948513746
|
|||
|
2 1.3926173330 37.8950453069
|
|||
|
3 1.4514220303 39.4952025175
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.097768622274913
|
|||
|
@@ 7 2 -197.524472026557447
|
|||
|
@@ 7 3 -197.465667329292017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2258 % / 0.6274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.977897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.033786 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.024357 |
|
|||
|
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.019173 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.026836 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020908 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018475
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3237 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2063 % / 0.4700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1185
|
|||
|
|
|||
|
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 | | 0.949030 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.278699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.023261 |
|
|||
|
| 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.017405 |
|
|||
|
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.4952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2557 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2592 % / 0.4850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5481
|
|||
|
|
|||
|
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 | | 0.965062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 2 1 1 | 20 9 | (-) 308 | -0.017262 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.022204 |
|
|||
|
| 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.022846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017254
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3362807823 36.3620497787
|
|||
|
2 1.3427333233 36.5376323509
|
|||
|
3 1.8711993015 50.9179231260
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.580808577333585
|
|||
|
@@ 8 2 -197.574356036336127
|
|||
|
@@ 8 3 -197.045890058120847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.3620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0731 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1342
|
|||
|
|
|||
|
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 | | -0.696579 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.696583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034000 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.034000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198064
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9719 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0281 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9503
|
|||
|
|
|||
|
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 | | 0.697170 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.697197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034534 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.034533 |
|
|||
|
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029853 |
|
|||
|
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197961
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 50.9179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.692311 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.691255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.039490 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.039550 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.057471 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.057570 |
|
|||
|
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.042428 |
|
|||
|
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.042371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038975
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2957322854 35.2586690515
|
|||
|
2 1.3367982782 36.3761315581
|
|||
|
3 1.8482093385 50.2923344111
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.621357074191963
|
|||
|
@@ 8 2 -197.580291081444557
|
|||
|
@@ 8 3 -197.068880021074477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2336 % / 0.4259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2731
|
|||
|
|
|||
|
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 | | 0.696779 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.696779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.009661 |
|
|||
|
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009661 |
|
|||
|
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.005516 |
|
|||
|
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005988 |
|
|||
|
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005516 |
|
|||
|
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005988 |
|
|||
|
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003299 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003299 |
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.016045 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.016045 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.011610 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.012419 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.011610 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.012419 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012400 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012400 |
|
|||
|
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007758 |
|
|||
|
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.007729 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007759 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007729 |
|
|||
|
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008177 |
|
|||
|
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006774 |
|
|||
|
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004711 |
|
|||
|
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003958 |
|
|||
|
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004635 |
|
|||
|
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005604 |
|
|||
|
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006773 |
|
|||
|
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008177 |
|
|||
|
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004635 |
|
|||
|
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003959 |
|
|||
|
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006341 |
|
|||
|
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006341 |
|
|||
|
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003732 |
|
|||
|
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003589 |
|
|||
|
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003732 |
|
|||
|
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003589 |
|
|||
|
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005212 |
|
|||
|
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004185 |
|
|||
|
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004443 |
|
|||
|
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.003578 |
|
|||
|
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.010094 |
|
|||
|
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.006256 |
|
|||
|
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.012380 |
|
|||
|
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008749 |
|
|||
|
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.007391 |
|
|||
|
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012380 |
|
|||
|
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.010094 |
|
|||
|
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.007391 |
|
|||
|
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011656 |
|
|||
|
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008749 |
|
|||
|
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004186 |
|
|||
|
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004443 |
|
|||
|
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004443 |
|
|||
|
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005212 |
|
|||
|
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.003578 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.006450 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003581 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.016198 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.003500 |
|
|||
|
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011313 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004999 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004386 |
|
|||
|
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006494 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004204 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005229 |
|
|||
|
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006023 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003686 |
|
|||
|
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003693 |
|
|||
|
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003502 |
|
|||
|
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003437 |
|
|||
|
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003608 |
|
|||
|
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003821 |
|
|||
|
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005462 |
|
|||
|
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.004093 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006450 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003581 |
|
|||
|
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.016198 |
|
|||
|
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011313 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003500 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004999 |
|
|||
|
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006494 |
|
|||
|
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004204 |
|
|||
|
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004386 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006023 |
|
|||
|
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003686 |
|
|||
|
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005229 |
|
|||
|
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003502 |
|
|||
|
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003693 |
|
|||
|
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003608 |
|
|||
|
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003437 |
|
|||
|
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003822 |
|
|||
|
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.004093 |
|
|||
|
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005604 |
|
|||
|
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004711 |
|
|||
|
| 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | 0.003550 |
|
|||
|
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.006255 |
|
|||
|
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.005885 |
|
|||
|
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004443 |
|
|||
|
| 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.003549 |
|
|||
|
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004186 |
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.007340 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011656 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.004898 |
|
|||
|
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004186 |
|
|||
|
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.005884 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004898 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.007340 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199339
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.3761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2744 % / 0.4977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3366
|
|||
|
|
|||
|
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 | | 0.700692 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.700692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.010181 |
|
|||
|
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.010181 |
|
|||
|
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005934 |
|
|||
|
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006678 |
|
|||
|
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005934 |
|
|||
|
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006678 |
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.017109 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.017109 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.012862 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.013735 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.012862 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.013735 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013090 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013091 |
|
|||
|
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008589 |
|
|||
|
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008627 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008589 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008627 |
|
|||
|
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008691 |
|
|||
|
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.007173 |
|
|||
|
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004919 |
|
|||
|
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004339 |
|
|||
|
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.005101 |
|
|||
|
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.006123 |
|
|||
|
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007173 |
|
|||
|
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008692 |
|
|||
|
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.005101 |
|
|||
|
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004340 |
|
|||
|
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006655 |
|
|||
|
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006655 |
|
|||
|
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004103 |
|
|||
|
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004031 |
|
|||
|
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004103 |
|
|||
|
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004031 |
|
|||
|
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005478 |
|
|||
|
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004639 |
|
|||
|
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004613 |
|
|||
|
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003556 |
|
|||
|
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004082 |
|
|||
|
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.010794 |
|
|||
|
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.007197 |
|
|||
|
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.014813 |
|
|||
|
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.010172 |
|
|||
|
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.006409 |
|
|||
|
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.014813 |
|
|||
|
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.010794 |
|
|||
|
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.006409 |
|
|||
|
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.012989 |
|
|||
|
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.010172 |
|
|||
|
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004639 |
|
|||
|
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004613 |
|
|||
|
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004689 |
|
|||
|
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005478 |
|
|||
|
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004082 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.006850 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.003590 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.017228 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004816 |
|
|||
|
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011968 |
|
|||
|
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003595 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005083 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004300 |
|
|||
|
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006786 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004300 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003742 |
|
|||
|
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006181 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003742 |
|
|||
|
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003745 |
|
|||
|
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.007854 |
|
|||
|
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.006227 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006850 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003590 |
|
|||
|
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.017227 |
|
|||
|
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011968 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.004814 |
|
|||
|
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003595 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005083 |
|
|||
|
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.006786 |
|
|||
|
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004300 |
|
|||
|
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004300 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006181 |
|
|||
|
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003742 |
|
|||
|
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003742 |
|
|||
|
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003745 |
|
|||
|
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.006228 |
|
|||
|
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.006123 |
|
|||
|
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004920 |
|
|||
|
| 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | -0.003619 |
|
|||
|
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.007197 |
|
|||
|
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.008171 |
|
|||
|
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004689 |
|
|||
|
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003556 |
|
|||
|
| 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.003619 |
|
|||
|
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004151 |
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.007804 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.012989 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.004042 |
|
|||
|
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004151 |
|
|||
|
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008171 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004041 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.007804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199226
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 50.2923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4362 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5669 % / 0.9968 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.696403 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.696399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.028271 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.029579 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.028271 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.029579 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025010
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 35
|
|||
|
Number of t2 amplitudes : 2582
|
|||
|
Total number of amplitudes in ccsd : 2617
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -198.9170893596009080
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -198.9194511373460159
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -198.9237458009906163
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -198.9238224111029183
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -198.9238700726557454
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -198.9238653496687164
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -198.9238618593961121
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -198.9238613618478269
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -198.9238612921170670
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -198.9238612857090800
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -198.923861285709
|
|||
|
Final 2-norm of the CC vector function: 3.74993037D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5483618762
|
|||
|
|
|||
|
Total RSTAR energy: -198.9170893596
|
|||
|
|
|||
|
Total CCSD energy: -198.9238612857
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 1.1756593212 31.9913174897
|
|||
|
2 1.1759887125 32.0002806824
|
|||
|
3 1.3220289400 35.9742374230
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.748201964489340
|
|||
|
@@ 1 2 -197.747872573211396
|
|||
|
@@ 1 3 -197.601832345710847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.0377 %
|
|||
|
|
|||
|
Double Excitation Contribution : 74.9623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5779
|
|||
|
|
|||
|
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 | | 0.483234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.554846 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.174461 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.554846 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.174461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
Printed all single excitations greater than 0.100075
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.7104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1143
|
|||
|
|
|||
|
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 | | -0.079162 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.079162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.641644 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.207916 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.641644 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.207916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022712
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6420 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5468
|
|||
|
|
|||
|
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 | | 0.915634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.164821 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.164821 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.121479 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.074927 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.102082 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.102082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186163
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073097
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 1.2140439159 33.0358154446
|
|||
|
2 1.3800826053 37.5539580155
|
|||
|
3 1.4424553518 39.2512067828
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.709817369761993
|
|||
|
@@ 1 2 -197.543778680364568
|
|||
|
@@ 1 3 -197.481405933936060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9722 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1895 % / 0.8383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8129
|
|||
|
|
|||
|
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 | | 0.947074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.026831 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.020851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9477
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198970
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1285 % / 0.3193 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9097
|
|||
|
|
|||
|
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 | | 0.291953 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.291953 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.224329 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.605457 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.605457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.003784 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003564 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003126 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005253 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004803 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005253 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004803 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004649 |
|
|||
|
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002883 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005208 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003369 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007451 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003745 |
|
|||
|
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002883 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007451 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003745 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005208 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003369 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003410 |
|
|||
|
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002749 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005554 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003460 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003410 |
|
|||
|
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002749 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005554 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003460 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012282 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005065 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004238 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.006956 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004257 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005429 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004191 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004665 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.002892 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004050 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004665 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004050 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010072 |
|
|||
|
| 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002719 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005204 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005204 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.005314 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003597 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003597 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005065 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004238 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.006956 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004257 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005429 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004665 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004050 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004191 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004665 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.002892 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004050 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005204 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010072 |
|
|||
|
| 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002719 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005204 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003597 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.005314 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003597 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005073 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005073 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007444 |
|
|||
|
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003325 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006051 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008198 |
|
|||
|
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002703 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.010867 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.008856 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006698 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007822 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008198 |
|
|||
|
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002703 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.010867 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.008856 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006698 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007822 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003869 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.010592 |
|
|||
|
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.002995 |
|
|||
|
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.002680 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.010592 |
|
|||
|
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.002995 |
|
|||
|
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.002680 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006369 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002892 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003075 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.008587 |
|
|||
|
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003158 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006638 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002892 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003075 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006638 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.008587 |
|
|||
|
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003158 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.005964 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003165 |
|
|||
|
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002722 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003325 |
|
|||
|
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002761 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003325 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006659 |
|
|||
|
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002755 |
|
|||
|
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002755 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.005964 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003165 |
|
|||
|
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002722 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003325 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003325 |
|
|||
|
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002761 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006659 |
|
|||
|
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002755 |
|
|||
|
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199552
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002677
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.2512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4879 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1222 % / 0.3898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9385
|
|||
|
|
|||
|
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 | | -0.248798 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.248798 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.659868 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.659868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199487
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014312
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5204725653 14.1627789450
|
|||
|
2 1.2722217943 34.6189160452
|
|||
|
3 1.7180807010 46.7513540578
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.403388720414796
|
|||
|
@@ 2 2 -197.651639491400687
|
|||
|
@@ 2 3 -197.205780584741461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1382
|
|||
|
|
|||
|
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 | | 0.972141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.047738 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.066703 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032989 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.033104 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.039683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197398
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.957320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.055860 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.054739 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.077966 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056726 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.073275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195336
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.7514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1423
|
|||
|
|
|||
|
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 | | 0.977088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039548 |
|
|||
|
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.050149 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.092679 |
|
|||
|
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196322
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038178
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4502691199 12.2524460195
|
|||
|
2 1.2436162456 33.8405194686
|
|||
|
3 1.6888863069 45.9569341840
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.473592165808753
|
|||
|
@@ 2 2 -197.680245040113959
|
|||
|
@@ 2 3 -197.234974978810811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1636 % / 0.6074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3448
|
|||
|
|
|||
|
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 | | 0.977796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.029267 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027686 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199228
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6947 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2730 % / 1.0323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.963337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.023555 |
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.025415 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.028498 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029905 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.024111 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.035266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198690
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.9569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1730 % / 1.0490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9908
|
|||
|
|
|||
|
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 | | 0.964621 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.031788 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.059383 |
|
|||
|
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.023160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022109
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5204725653 14.1627789450
|
|||
|
2 1.2722217943 34.6189160452
|
|||
|
3 1.7180807010 46.7513540578
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.403388720414824
|
|||
|
@@ 3 2 -197.651639491400687
|
|||
|
@@ 3 3 -197.205780584741461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1382
|
|||
|
|
|||
|
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 | | 0.972141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.047738 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.066703 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.039683 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.033104 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197398
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.957320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056726 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.054739 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.077966 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.055860 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.073275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195336
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.7514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1423
|
|||
|
|
|||
|
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 | | 0.977088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039548 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.092679 |
|
|||
|
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.050149 |
|
|||
|
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196322
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038178
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4502691199 12.2524460195
|
|||
|
2 1.2436162456 33.8405194686
|
|||
|
3 1.6888863069 45.9569341840
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.473592165808753
|
|||
|
@@ 3 2 -197.680245040113959
|
|||
|
@@ 3 3 -197.234974978810840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2290 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1636 % / 0.6074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3448
|
|||
|
|
|||
|
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 | | 0.977796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.029267 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019684 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199228
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6947 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2730 % / 1.0323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.963337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029905 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.028498 |
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.023555 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.025415 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.024111 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.035266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198690
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.9569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1730 % / 1.0490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9908
|
|||
|
|
|||
|
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 | | 0.964621 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.031788 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.059383 |
|
|||
|
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.023160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022109
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 1.1759880737 32.0002632988
|
|||
|
2 1.4900229577 40.5455871824
|
|||
|
3 1.5034695533 40.9114876627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.747873212044539
|
|||
|
@@ 4 2 -197.433838328054861
|
|||
|
@@ 4 3 -197.420391732414657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0830
|
|||
|
|
|||
|
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 | | -0.057695 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.057695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.935260 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.246103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9705
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016553
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0614 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1121
|
|||
|
|
|||
|
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 | | 0.676228 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.676228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.029110 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.029110 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.027867 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.027867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9580
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198052
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.9115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0796 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7656
|
|||
|
|
|||
|
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 | | 0.679209 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.679209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.072439 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.039403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9641
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197058
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034178
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 1.1441697128 31.1344416555
|
|||
|
2 1.4424554864 39.2512104461
|
|||
|
3 1.4909467480 40.5707247971
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.779691572942625
|
|||
|
@@ 4 2 -197.481405799310949
|
|||
|
@@ 4 3 -197.432914537684923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1533 % / 97.3220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1609
|
|||
|
|
|||
|
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 | | 0.110722 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.110722 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.935787 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.201145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031778
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.2512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4879 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1222 % / 0.3898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9387
|
|||
|
|
|||
|
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 | | 0.248799 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.248799 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.659867 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.659867 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005380 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003787 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005688 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008461 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003921 |
|
|||
|
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004229 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004908 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004321 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004162 |
|
|||
|
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003132 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005380 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004321 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004162 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004908 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007422 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003895 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005646 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003787 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005688 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008461 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003921 |
|
|||
|
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004229 |
|
|||
|
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003132 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005646 |
|
|||
|
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007422 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003895 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003552 |
|
|||
|
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003552 |
|
|||
|
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003520 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004036 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003520 |
|
|||
|
| 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.003020 |
|
|||
|
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.002879 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004164 |
|
|||
|
| 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.003020 |
|
|||
|
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004164 |
|
|||
|
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.002879 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004200 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006573 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.003884 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005994 |
|
|||
|
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003353 |
|
|||
|
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003103 |
|
|||
|
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003714 |
|
|||
|
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003337 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009500 |
|
|||
|
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003989 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003744 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004200 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006573 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.003884 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.006594 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006053 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010523 |
|
|||
|
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003353 |
|
|||
|
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003103 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006724 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006594 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006053 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009500 |
|
|||
|
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003989 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006724 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010523 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005994 |
|
|||
|
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003714 |
|
|||
|
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003337 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003744 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005331 |
|
|||
|
| 5 6 3 1 | 6 1 1 2 | 13 3 | (-) 1043 | -0.002959 |
|
|||
|
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003126 |
|
|||
|
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003103 |
|
|||
|
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003856 |
|
|||
|
| 7 5 1 2 | 1 1 2 1 | 3 7 | (-) 1125 | 0.002959 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005331 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.002984 |
|
|||
|
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003126 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.002984 |
|
|||
|
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003856 |
|
|||
|
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003103 |
|
|||
|
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003302 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.002984 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003302 |
|
|||
|
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.002883 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005033 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.012057 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.012694 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007616 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009870 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003623 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007435 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003443 |
|
|||
|
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007401 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005033 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006250 |
|
|||
|
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.002883 |
|
|||
|
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011567 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003816 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003623 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007435 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006250 |
|
|||
|
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011567 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.012057 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.012694 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003443 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003816 |
|
|||
|
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007401 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007616 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009870 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003079 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.010218 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004059 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.004258 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.010218 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004059 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003079 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.004258 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9993
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199487
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5707 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1664 % / 0.6944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7322
|
|||
|
|
|||
|
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 | | -0.677818 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.677818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.034895 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.019315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199137
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018555
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.9785372859 26.6273540503
|
|||
|
2 1.3418602291 36.5138742489
|
|||
|
3 1.4524979828 39.5244806754
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.945323999813127
|
|||
|
@@ 5 2 -197.582001056654121
|
|||
|
@@ 5 3 -197.471363302863551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.952075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.092731 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.059568 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9593
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2734
|
|||
|
|
|||
|
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 | | -0.694538 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.694538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.034739 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.034739 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045825 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.5245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7057 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7209
|
|||
|
|
|||
|
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 | | 0.611721 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.611721 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.356696 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.047818 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.047818 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042354 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042354 |
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.069385 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.069385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9452
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195659
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041445
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.7989838699 21.7414570607
|
|||
|
2 1.2296492686 33.4604586919
|
|||
|
3 1.2920652799 35.1588847562
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.124877415834334
|
|||
|
@@ 5 2 -197.694212017091388
|
|||
|
@@ 5 3 -197.631796005789568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1301 % / 0.4572 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.974711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199412
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2490 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1677 % / 0.5833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4961
|
|||
|
|
|||
|
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 | | 0.676141 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.676141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.032614 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.032614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199248
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6203 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1919 % / 1.1878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4546
|
|||
|
|
|||
|
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 | | 0.693554 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.693554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.056890 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.056890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198616
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023492
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8677052690 23.6114614558
|
|||
|
2 1.4045921898 38.2208977347
|
|||
|
3 1.4899146987 40.5426413060
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.056156016706410
|
|||
|
@@ 6 2 -197.519269095920407
|
|||
|
@@ 6 3 -197.433946587022120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2437
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.958145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075913 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.135160 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.059296 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.069550 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.046833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194668
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2209 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0277 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9167
|
|||
|
|
|||
|
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 | | 0.944385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.072721 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.072314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2248
|
|||
|
|
|||
|
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 | | 0.946597 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.200821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.068701 |
|
|||
|
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.042750 |
|
|||
|
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.048902 |
|
|||
|
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037597
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8139115970 22.1476611801
|
|||
|
2 1.3836736538 37.6516754147
|
|||
|
3 1.4449938154 39.3202818911
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.109949688665552
|
|||
|
@@ 6 2 -197.540187631912602
|
|||
|
@@ 6 3 -197.478867470338486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8824 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1714 % / 0.9462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4062
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.975660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.051790 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.028401 |
|
|||
|
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.023483 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032959 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1847 % / 0.8061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9962
|
|||
|
|
|||
|
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 | | 0.949320 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.280561 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.038806 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.021695 |
|
|||
|
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199007
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4163 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2512 % / 1.3325 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8831
|
|||
|
|
|||
|
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 | | 0.960516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.078128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025169
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8677052690 23.6114614558
|
|||
|
2 1.4045921898 38.2208977347
|
|||
|
3 1.4899146987 40.5426413060
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.056156016706410
|
|||
|
@@ 7 2 -197.519269095920379
|
|||
|
@@ 7 3 -197.433946587022120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6115 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2437
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.958145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075913 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.135160 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.059296 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.069550 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.046833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194668
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2209 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0277 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9167
|
|||
|
|
|||
|
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 | | 0.944385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.072721 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.072314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2248
|
|||
|
|
|||
|
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 | | 0.946597 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.200821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.068701 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.042750 |
|
|||
|
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.048902 |
|
|||
|
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037597
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8139115970 22.1476611801
|
|||
|
2 1.3836736538 37.6516754147
|
|||
|
3 1.4449938154 39.3202818911
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.109949688665552
|
|||
|
@@ 7 2 -197.540187631912602
|
|||
|
@@ 7 3 -197.478867470338486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8824 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1714 % / 0.9462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4062
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.975660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.051790 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.028401 |
|
|||
|
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.023483 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032959 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1847 % / 0.8061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9962
|
|||
|
|
|||
|
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 | | 0.949320 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.280561 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.038806 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.021695 |
|
|||
|
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199007
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4163 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2512 % / 1.3325 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8831
|
|||
|
|
|||
|
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 | | 0.960516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.078128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198410
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025169
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1994
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3300401827 36.1922344268
|
|||
|
2 1.3418602289 36.5138742458
|
|||
|
3 1.3863596538 37.7247651933
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.593821102985970
|
|||
|
@@ 8 2 -197.582001056766813
|
|||
|
@@ 8 3 -197.537501631886954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.1922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.1575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.8425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7284
|
|||
|
|
|||
|
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 | | -0.660339 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.660340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.214463 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.214463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2734
|
|||
|
|
|||
|
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 | | 0.694537 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.694538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034740 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.034739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.5629 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.4371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3616
|
|||
|
|
|||
|
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 | | -0.233385 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.233386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.646007 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.646008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.068009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188082
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3975
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2920642200 35.1588559156
|
|||
|
2 1.3338635222 36.2962727865
|
|||
|
3 1.3889748395 37.7959280161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.631797065662255
|
|||
|
@@ 8 2 -197.589997763497877
|
|||
|
@@ 8 3 -197.534886446189347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6203 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1919 % / 1.1878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4546
|
|||
|
|
|||
|
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 | | 0.693555 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.693555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.056886 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.056886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198616
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1095 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2345 % / 0.6560 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5497
|
|||
|
|
|||
|
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 | | 0.698901 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.698901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009930 |
|
|||
|
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009930 |
|
|||
|
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005316 |
|
|||
|
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006148 |
|
|||
|
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005316 |
|
|||
|
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006148 |
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.017412 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.017412 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.011902 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.014300 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.011902 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.014300 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.012644 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012644 |
|
|||
|
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007246 |
|
|||
|
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007599 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007246 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007599 |
|
|||
|
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008537 |
|
|||
|
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006134 |
|
|||
|
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006134 |
|
|||
|
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008537 |
|
|||
|
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006435 |
|
|||
|
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006435 |
|
|||
|
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.004931 |
|
|||
|
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.003927 |
|
|||
|
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.003819 |
|
|||
|
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.003941 |
|
|||
|
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008514 |
|
|||
|
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005746 |
|
|||
|
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015665 |
|
|||
|
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004096 |
|
|||
|
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009075 |
|
|||
|
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015665 |
|
|||
|
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008514 |
|
|||
|
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004096 |
|
|||
|
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010826 |
|
|||
|
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009075 |
|
|||
|
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.003927 |
|
|||
|
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.003819 |
|
|||
|
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004181 |
|
|||
|
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.004931 |
|
|||
|
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.003941 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005179 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.005072 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.016253 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.016800 |
|
|||
|
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005569 |
|
|||
|
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.010043 |
|
|||
|
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005038 |
|
|||
|
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.004144 |
|
|||
|
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005901 |
|
|||
|
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004850 |
|
|||
|
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005746 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004850 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004191 |
|
|||
|
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010086 |
|
|||
|
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004191 |
|
|||
|
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004022 |
|
|||
|
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003951 |
|
|||
|
| 5 5 2 7 | 3 2 1 1 | 9 19 | (-) 891 | -0.003888 |
|
|||
|
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003951 |
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.006711 |
|
|||
|
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.008759 |
|
|||
|
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013477 |
|
|||
|
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011685 |
|
|||
|
| 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004777 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005179 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.005072 |
|
|||
|
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.016253 |
|
|||
|
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010043 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.016800 |
|
|||
|
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005038 |
|
|||
|
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005569 |
|
|||
|
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.004144 |
|
|||
|
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005901 |
|
|||
|
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005746 |
|
|||
|
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004850 |
|
|||
|
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004850 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010086 |
|
|||
|
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004191 |
|
|||
|
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004191 |
|
|||
|
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004022 |
|
|||
|
| 5 5 3 6 | 1 4 1 1 | 8 20 | (-) 1442 | 0.003888 |
|
|||
|
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003951 |
|
|||
|
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003951 |
|
|||
|
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.008759 |
|
|||
|
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011685 |
|
|||
|
| 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004777 |
|
|||
|
| 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | -0.004094 |
|
|||
|
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005746 |
|
|||
|
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010610 |
|
|||
|
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004181 |
|
|||
|
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004096 |
|
|||
|
| 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.004094 |
|
|||
|
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011318 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010826 |
|
|||
|
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.004715 |
|
|||
|
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010610 |
|
|||
|
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004715 |
|
|||
|
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011318 |
|
|||
|
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7959 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.1870 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1349 % / 87.6781 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3725
|
|||
|
|
|||
|
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 | | 0.223964 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.223964 |
|
|||
|
| 6 3 | 1 1 | 6 | | 0.101531 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.101531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.643545 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.643545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187417
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 35
|
|||
|
Number of t2 amplitudes : 2582
|
|||
|
Total number of amplitudes in ccsd : 2617
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -198.9238612857090800
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -198.9284296529027074
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -198.9283178914399173
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -198.9284260517378868
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -198.9284230837292569
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -198.9284215706477994
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -198.9284214879449735
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -198.9284215418365989
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -198.9284215371288838
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -198.928421537129
|
|||
|
Final 2-norm of the CC vector function: 5.38800350D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5483618762
|
|||
|
|
|||
|
Total RSTAR energy: -198.9238612857
|
|||
|
|
|||
|
Total CC3 energy: -198.9284215371
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 1.322029
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0399308632 28.2979582704
|
|||
|
2 1.0575386944 28.7770917296
|
|||
|
3 1.3084624908 35.6050755621
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.888490673926412
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@@ 1 2 -197.870882842750973
|
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|
@@ 1 3 -197.619959046306860
|
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|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.2980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6188 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0789
|
|||
|
|
|||
|
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 | | -0.054106 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.054106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.653189 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209528 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.653189 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015733
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.6369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.3631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3075
|
|||
|
|
|||
|
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 | | 0.279889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.619599 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.197049 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.619599 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.197049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
Printed all single excitations greater than 0.058777
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7450 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9583
|
|||
|
|
|||
|
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 | | 0.930472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.094495 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.094495 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.152995 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.088093 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.092735 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.092735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189468
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064047
|
|||
|
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= 1.308462
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.040297 28.307932
|
|||
|
2 1.057863 28.785907
|
|||
|
3 1.308485 35.605692
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.619936400646225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6198 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0790
|
|||
|
|
|||
|
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 | | -0.054148 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.054148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.653145 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209554 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.653145 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015745
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.7859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.6550 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.3450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3078
|
|||
|
|
|||
|
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 | | 0.280190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.619507 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.197044 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.619507 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.197044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
Printed all single excitations greater than 0.058839
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9582
|
|||
|
|
|||
|
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 | | 0.930472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.094580 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.094580 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.152948 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.088073 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.092725 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.092725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064049
|
|||
|
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= 1.057863
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046670 28.481343
|
|||
|
2 1.063507 28.939494
|
|||
|
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= 1.063507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046535 28.477653
|
|||
|
2 1.063388 28.936252
|
|||
|
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= 1.063388
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046537 28.477729
|
|||
|
2 1.063390 28.936316
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.865031460204108
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6393 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0802
|
|||
|
|
|||
|
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 | | -0.055037 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.055037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.652391 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209886 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.652391 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015991
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.9783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.0217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3141
|
|||
|
|
|||
|
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 | | 0.285484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.617883 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.196870 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.617883 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.196870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9605
|
|||
|
|
|||
|
Printed all single excitations greater than 0.059928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190811
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.046537
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046945 28.488810
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.046945
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046935 28.488554
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -197.881486409293444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6406 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0803
|
|||
|
|
|||
|
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 | | -0.055094 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.055094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.652349 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209909 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.652349 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199358
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.442455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2145520761 33.0496431855
|
|||
|
2 1.3795644916 37.5398594230
|
|||
|
3 1.4418603700 39.2350165055
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.713869461038996
|
|||
|
@@ 1 2 -197.548857045542377
|
|||
|
@@ 1 3 -197.486561167116491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2075 % / 0.9254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3419
|
|||
|
|
|||
|
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 | | 0.946187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028692 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198864
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1364 % / 0.3524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2681
|
|||
|
|
|||
|
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 | | 0.296639 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.296639 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.222384 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.603234 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.603234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004021 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003675 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003357 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004739 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004739 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004187 |
|
|||
|
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002810 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005476 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003382 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007474 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003944 |
|
|||
|
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002810 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007474 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003944 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005476 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003382 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003500 |
|
|||
|
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005672 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003502 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003500 |
|
|||
|
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005672 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003502 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012460 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005142 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004507 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007316 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003001 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004860 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005592 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004299 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004714 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003238 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004714 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010882 |
|
|||
|
| 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005262 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005262 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006544 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005142 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004507 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007316 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003001 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004860 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005592 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004714 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004299 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004714 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003238 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005262 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010882 |
|
|||
|
| 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005262 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006544 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005025 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005025 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007953 |
|
|||
|
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003476 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008358 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011689 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009727 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006921 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008128 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008358 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011689 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009727 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006921 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008128 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004021 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011897 |
|
|||
|
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011897 |
|
|||
|
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006361 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003100 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009089 |
|
|||
|
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003212 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007065 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003100 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007065 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009089 |
|
|||
|
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003212 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006161 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 |
|
|||
|
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002839 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003357 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003357 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007123 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002883 |
|
|||
|
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 |
|
|||
|
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006161 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 |
|
|||
|
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002839 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003357 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003357 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007123 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002883 |
|
|||
|
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 |
|
|||
|
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199511
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.2350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1371 % / 0.4207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3516
|
|||
|
|
|||
|
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 | | -0.256008 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.256008 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.656929 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.656929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014938
|
|||
|
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= 1.441860
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.214552 33.049635
|
|||
|
2 1.379564 37.539856
|
|||
|
3 1.441860 39.235011
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.486561353909281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8671 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2075 % / 0.9254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3419
|
|||
|
|
|||
|
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 | | 0.946187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028692 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198864
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1364 % / 0.3524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2681
|
|||
|
|
|||
|
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 | | 0.296639 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.296639 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.222385 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.603234 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.603234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004021 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003675 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003357 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004739 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004739 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004187 |
|
|||
|
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002810 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005476 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003382 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007474 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003944 |
|
|||
|
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002810 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007474 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003944 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005476 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003382 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003500 |
|
|||
|
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005672 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003502 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003500 |
|
|||
|
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005672 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003502 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012460 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005142 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004507 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007316 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003001 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004860 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005592 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004299 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004714 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003238 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004714 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010882 |
|
|||
|
| 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005262 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005262 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006544 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005142 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004507 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007316 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003001 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004860 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005592 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004714 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004299 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004714 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003238 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005262 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010882 |
|
|||
|
| 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005262 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006544 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005025 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005025 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007953 |
|
|||
|
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003476 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008358 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011689 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009727 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006921 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008128 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008358 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011689 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009727 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006921 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008128 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004021 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011897 |
|
|||
|
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011897 |
|
|||
|
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006361 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003100 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009089 |
|
|||
|
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003212 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007065 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003100 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007065 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009089 |
|
|||
|
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003212 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006161 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 |
|
|||
|
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002839 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003357 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003357 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007123 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002883 |
|
|||
|
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 |
|
|||
|
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006161 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 |
|
|||
|
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002839 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003357 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003357 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007123 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002883 |
|
|||
|
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 |
|
|||
|
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199511
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.2350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1371 % / 0.4207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3516
|
|||
|
|
|||
|
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 | | -0.256008 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.256008 |
|
|||
|
| 6 6 | 1 1 | 32 | | -0.656929 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.656929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9972
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014938
|
|||
|
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= 1.379564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.214562 33.049907
|
|||
|
2 1.379573 37.540082
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.548848881845856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2073 % / 0.9245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3464
|
|||
|
|
|||
|
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 | | 0.946187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028675 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021974 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198865
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1363 % / 0.3520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2751
|
|||
|
|
|||
|
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 | | 0.296600 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.296600 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.222453 |
|
|||
|
| 6 6 | 1 1 | 32 | | 0.603242 |
|
|||
|
| 7 7 | 1 1 | 34 | | 0.603242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004020 |
|
|||
|
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003674 |
|
|||
|
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003354 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004738 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004738 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004192 |
|
|||
|
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002811 |
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005470 |
|
|||
|
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003380 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007471 |
|
|||
|
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003940 |
|
|||
|
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002811 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007471 |
|
|||
|
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003940 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005470 |
|
|||
|
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003380 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003502 |
|
|||
|
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 |
|
|||
|
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005669 |
|
|||
|
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003501 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003502 |
|
|||
|
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 |
|
|||
|
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005669 |
|
|||
|
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003501 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012455 |
|
|||
|
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005141 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004503 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007314 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002991 |
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004854 |
|
|||
|
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005591 |
|
|||
|
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004297 |
|
|||
|
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004713 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003237 |
|
|||
|
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 |
|
|||
|
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004713 |
|
|||
|
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 |
|
|||
|
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010878 |
|
|||
|
| 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 |
|
|||
|
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005261 |
|
|||
|
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005261 |
|
|||
|
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006539 |
|
|||
|
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 |
|
|||
|
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 |
|
|||
|
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005141 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004503 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007314 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002991 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004854 |
|
|||
|
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005591 |
|
|||
|
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004713 |
|
|||
|
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 |
|
|||
|
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004297 |
|
|||
|
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004713 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003237 |
|
|||
|
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 |
|
|||
|
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005261 |
|
|||
|
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010878 |
|
|||
|
| 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 |
|
|||
|
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005261 |
|
|||
|
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 |
|
|||
|
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006539 |
|
|||
|
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 |
|
|||
|
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005023 |
|
|||
|
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005023 |
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007950 |
|
|||
|
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003475 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008355 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011678 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009717 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006919 |
|
|||
|
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008125 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008355 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011678 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009717 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006919 |
|
|||
|
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008125 |
|
|||
|
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004020 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011880 |
|
|||
|
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011880 |
|
|||
|
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006358 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003099 |
|
|||
|
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009078 |
|
|||
|
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003211 |
|
|||
|
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007056 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003099 |
|
|||
|
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007056 |
|
|||
|
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009078 |
|
|||
|
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003211 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006158 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 |
|
|||
|
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002838 |
|
|||
|
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003356 |
|
|||
|
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003356 |
|
|||
|
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007122 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002882 |
|
|||
|
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 |
|
|||
|
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006158 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 |
|
|||
|
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002838 |
|
|||
|
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003356 |
|
|||
|
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003356 |
|
|||
|
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007122 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002882 |
|
|||
|
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 |
|
|||
|
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199511
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002795
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.214562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.214583 33.050478
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -197.713838798348576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8713 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2067 % / 0.9220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3596
|
|||
|
|
|||
|
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 | | 0.946225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028622 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021942 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198868
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021248
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.718081
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5204092153 14.1610551046
|
|||
|
2 1.2729858688 34.6397075695
|
|||
|
3 1.7069787352 46.4492542012
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.408012321804449
|
|||
|
@@ 2 2 -197.655435668338725
|
|||
|
@@ 2 3 -197.221442801948285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8375
|
|||
|
|
|||
|
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 | | 0.970175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049621 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073934 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034544 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034846 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197128
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.950502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.068400 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059213 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.088053 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064452 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.082346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.4493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.2027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.7973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2828
|
|||
|
|
|||
|
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 | | 0.782941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.311132 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.485857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.157737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122959
|
|||
|
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= 1.706979
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520410 14.161082
|
|||
|
2 1.272984 34.639652
|
|||
|
3 1.707068 46.451677
|
|||
|
|
|||
|
Converged root to diff. -0.000089 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.221353753753732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1494 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8378
|
|||
|
|
|||
|
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 | | 0.970179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049622 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073920 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034543 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034846 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197129
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4294 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5706 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.950520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.068369 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059203 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.088038 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064438 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.082325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.4517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.5633 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.4367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2927
|
|||
|
|
|||
|
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 | | 0.785234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.309374 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.483420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122371
|
|||
|
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= 1.272984
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520502 14.163582
|
|||
|
2 1.272896 34.637256
|
|||
|
|
|||
|
Converged root to diff. 0.000088 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.655525744796932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8609
|
|||
|
|
|||
|
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 | | 0.970363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049498 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073366 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034387 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034678 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1551
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.951236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.067092 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.058818 |
|
|||
|
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.087052 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.063657 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.081476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046797
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.520502
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520666 14.168031
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.520666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520666 14.168031
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.407755969246210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2013 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8933
|
|||
|
|
|||
|
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 | | 0.970613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049322 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.072593 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034186 |
|
|||
|
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034454 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033459
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.688886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4504818767 12.2582354254
|
|||
|
2 1.2444860687 33.8641885581
|
|||
|
3 1.6744044023 45.5628615126
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.477939660468422
|
|||
|
@@ 2 2 -197.683935468475823
|
|||
|
@@ 2 3 -197.254017134874459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1521 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1746 % / 0.6733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8141
|
|||
|
|
|||
|
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 | | 0.976668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032758 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029255 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199150
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3207 % / 1.2544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.959282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025404 |
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.033206 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031551 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034108 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026672 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.5629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.0369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4021 % / 18.5610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0672
|
|||
|
|
|||
|
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 | | 0.869684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.260963 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.313566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180041
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087093
|
|||
|
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= 1.674404
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450477 12.258097
|
|||
|
2 1.244461 33.863513
|
|||
|
3 1.674541 45.566584
|
|||
|
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= 1.674541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450477 12.258099
|
|||
|
2 1.244461 33.863519
|
|||
|
3 1.674541 45.566572
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.253880789955844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1746 % / 0.6733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8143
|
|||
|
|
|||
|
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 | | 0.976672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032754 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029254 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199150
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3207 % / 1.2543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.959290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025404 |
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.033201 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031551 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034107 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026671 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.5666 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.3033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3991 % / 18.2976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0853
|
|||
|
|
|||
|
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 | | 0.871169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.258866 |
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.311401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.086479
|
|||
|
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= 1.244461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450555 12.260216
|
|||
|
2 1.244389 33.861538
|
|||
|
|
|||
|
Converged root to diff. 0.000073 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.684032875690860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1736 % / 0.6674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8587
|
|||
|
|
|||
|
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 | | 0.976791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032460 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029110 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3159 % / 1.2319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9753
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 18 | | 0.959730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025238 |
|
|||
|
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.032400 |
|
|||
|
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031266 |
|
|||
|
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033686 |
|
|||
|
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026427 |
|
|||
|
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024882
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.450555
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450702 12.264237
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.450702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450702 12.264238
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -198.477719060876325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1723 % / 0.6588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9230
|
|||
|
|
|||
|
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 | | 0.976960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032014 |
|
|||
|
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.028906 |
|
|||
|
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018234
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.718081
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5204092153 14.1610551046
|
|||
|
2 1.2729858688 34.6397075695
|
|||
|
3 1.7069787352 46.4492542012
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.408012321804449
|
|||
|
@@ 3 2 -197.655435668338725
|
|||
|
@@ 3 3 -197.221442801948285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8375
|
|||
|
|
|||
|
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 | | 0.970175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049621 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073934 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042530 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034846 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034544 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197128
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.950502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064452 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059213 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.088053 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.068400 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.082346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194347
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.4493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.2027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.7973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2828
|
|||
|
|
|||
|
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 | | 0.782941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.311132 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.485857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.157737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122959
|
|||
|
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= 1.706979
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520410 14.161082
|
|||
|
2 1.272984 34.639652
|
|||
|
3 1.707068 46.451677
|
|||
|
|
|||
|
Converged root to diff. -0.000089 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.221353753753760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1494 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8506 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8378
|
|||
|
|
|||
|
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 | | 0.970179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049622 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073920 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042529 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034846 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197129
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4294 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5706 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.950520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064438 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059203 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.088038 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.068369 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.082325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 46.4517 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.5633 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.4367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2927
|
|||
|
|
|||
|
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 | | 0.785234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.309374 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.483420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122371
|
|||
|
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= 1.272984
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520502 14.163582
|
|||
|
2 1.272896 34.637256
|
|||
|
|
|||
|
Converged root to diff. 0.000088 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.655525744796932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8609
|
|||
|
|
|||
|
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 | | 0.970363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049498 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073366 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042309 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034678 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034387 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1551
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.951236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.063657 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.058818 |
|
|||
|
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.087052 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.067092 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.081476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046797
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.520502
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520666 14.168031
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.520666
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520666 14.168031
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.407755969246210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2013 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8933
|
|||
|
|
|||
|
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 | | 0.970613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049322 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.072593 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042005 |
|
|||
|
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034454 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033459
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.688886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4504818767 12.2582354254
|
|||
|
2 1.2444860687 33.8641885581
|
|||
|
3 1.6744044023 45.5628615126
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.477939660468422
|
|||
|
@@ 3 2 -197.683935468475823
|
|||
|
@@ 3 3 -197.254017134874459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1521 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1746 % / 0.6733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8141
|
|||
|
|
|||
|
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 | | 0.976668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032758 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021011 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199150
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3207 % / 1.2544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.959282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034108 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031551 |
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025404 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.033206 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026672 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.5629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.0369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4021 % / 18.5610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0672
|
|||
|
|
|||
|
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 | | 0.869684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.260963 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.313566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180041
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087093
|
|||
|
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= 1.674404
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450477 12.258097
|
|||
|
2 1.244461 33.863513
|
|||
|
3 1.674541 45.566584
|
|||
|
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= 1.674541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450477 12.258099
|
|||
|
2 1.244461 33.863519
|
|||
|
3 1.674541 45.566572
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.253880789955872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1746 % / 0.6733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8143
|
|||
|
|
|||
|
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 | | 0.976672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032754 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021011 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199150
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3207 % / 1.2543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.959290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034107 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031551 |
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025404 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.033201 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026671 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025100
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.5666 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.3033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3991 % / 18.2976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0853
|
|||
|
|
|||
|
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 | | 0.871169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.258866 |
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.311401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.086479
|
|||
|
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= 1.244461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450555 12.260216
|
|||
|
2 1.244389 33.861538
|
|||
|
|
|||
|
Converged root to diff. 0.000073 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.684032875690860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1736 % / 0.6674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8587
|
|||
|
|
|||
|
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 | | 0.976791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032460 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020909 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.8615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3159 % / 1.2319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9753
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 19 | | 0.959730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033686 |
|
|||
|
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031266 |
|
|||
|
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025238 |
|
|||
|
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.032400 |
|
|||
|
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026427 |
|
|||
|
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198446
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024882
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.450555
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450702 12.264237
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.450702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.450702 12.264238
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -198.477719060876325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1723 % / 0.6588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9230
|
|||
|
|
|||
|
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 | | 0.976960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032014 |
|
|||
|
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020758 |
|
|||
|
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.028906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199167
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018234
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.503470
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0348183968 28.1588409820
|
|||
|
2 1.4898643075 40.5412700930
|
|||
|
3 1.5026107302 40.8881178983
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.893603140359971
|
|||
|
@@ 4 2 -197.438557229595972
|
|||
|
@@ 4 3 -197.425810806899847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0565
|
|||
|
|
|||
|
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 | | -0.038804 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.038804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011291
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8161
|
|||
|
|
|||
|
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 | | 0.673147 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.673147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031713 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031713 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031980 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6651
|
|||
|
|
|||
|
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 | | 0.676655 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.676655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.056305 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.037173 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.036846 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.036846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196955
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034766
|
|||
|
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= 1.502611
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.034844 28.159529
|
|||
|
2 1.489864 40.541263
|
|||
|
3 1.502611 40.888114
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.425810955959122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3188 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0565
|
|||
|
|
|||
|
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 | | -0.038806 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.038806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011292
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8161
|
|||
|
|
|||
|
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 | | 0.673147 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.673147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031713 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031713 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031980 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6651
|
|||
|
|
|||
|
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 | | 0.676655 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.676655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.056308 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.037174 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.036846 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.036846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196955
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034766
|
|||
|
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= 1.489864
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.035217 28.169684
|
|||
|
2 1.489864 40.541272
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.438557176472642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3193 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0566
|
|||
|
|
|||
|
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 | | -0.038840 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.038840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011301
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8170
|
|||
|
|
|||
|
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 | | 0.673153 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.673153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031703 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031703 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031971 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029028
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.035217
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.047215 28.496167
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.047215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046928 28.488356
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.046928
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.046935 28.488543
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -197.881486804697801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3388 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0583
|
|||
|
|
|||
|
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 | | -0.040069 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.040069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.948709 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.200457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011642
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199661
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.490947
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9952957931 27.0833762275
|
|||
|
2 1.4418571077 39.2349277336
|
|||
|
3 1.4899463176 40.5435017006
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.933125744070907
|
|||
|
@@ 4 2 -197.486564429423908
|
|||
|
@@ 4 3 -197.438475219522644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1301 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1496 % / 98.7203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1069
|
|||
|
|
|||
|
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 | | 0.072986 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.072986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021261
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.2349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1373 % / 0.4211 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3455
|
|||
|
|
|||
|
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 | | 0.256081 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.256081 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.656899 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.656899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004011 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006021 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009832 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004624 |
|
|||
|
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004408 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004428 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004202 |
|
|||
|
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003177 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004428 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004202 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008053 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003927 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005703 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004011 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006021 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009832 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004624 |
|
|||
|
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004408 |
|
|||
|
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003177 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005703 |
|
|||
|
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008053 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003927 |
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003064 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003673 |
|
|||
|
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003064 |
|
|||
|
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003673 |
|
|||
|
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004102 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 |
|
|||
|
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003007 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004469 |
|
|||
|
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003007 |
|
|||
|
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004469 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004037 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004050 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 |
|
|||
|
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003372 |
|
|||
|
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003151 |
|
|||
|
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003766 |
|
|||
|
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009755 |
|
|||
|
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003999 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004037 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004050 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007013 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006189 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010742 |
|
|||
|
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003372 |
|
|||
|
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003151 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006788 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007013 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006189 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009755 |
|
|||
|
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003999 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006788 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010742 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 |
|
|||
|
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003766 |
|
|||
|
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005532 |
|
|||
|
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003182 |
|
|||
|
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 |
|
|||
|
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003896 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005532 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003164 |
|
|||
|
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003182 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003164 |
|
|||
|
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003896 |
|
|||
|
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 |
|
|||
|
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003057 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005096 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013176 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013754 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007913 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010204 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003702 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007623 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003455 |
|
|||
|
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007628 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005096 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006262 |
|
|||
|
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011972 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003868 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003702 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007623 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006262 |
|
|||
|
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011972 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013176 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013754 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003455 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003868 |
|
|||
|
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007628 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007913 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010204 |
|
|||
|
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003074 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003457 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011597 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004247 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005042 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011597 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004247 |
|
|||
|
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003074 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003457 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9993
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0725 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1945 % / 0.7330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3351
|
|||
|
|
|||
|
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 | | -0.675076 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.675076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.027291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199070
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019261
|
|||
|
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= 1.489946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.995328 27.084249
|
|||
|
2 1.441857 39.234919
|
|||
|
3 1.489946 40.543489
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.438475691647142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1303 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1496 % / 98.7201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1069
|
|||
|
|
|||
|
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 | | 0.072992 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.072992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.2349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1373 % / 0.4211 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3455
|
|||
|
|
|||
|
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 | | 0.256081 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.256081 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.656899 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.656899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004011 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006021 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009832 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004624 |
|
|||
|
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004408 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004428 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004202 |
|
|||
|
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003177 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004428 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004202 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008053 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003927 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005703 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004011 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006021 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009832 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004624 |
|
|||
|
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004408 |
|
|||
|
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003177 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005703 |
|
|||
|
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008053 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003927 |
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003064 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003673 |
|
|||
|
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003064 |
|
|||
|
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003673 |
|
|||
|
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004102 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 |
|
|||
|
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003007 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004469 |
|
|||
|
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003007 |
|
|||
|
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004469 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004037 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004050 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 |
|
|||
|
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003372 |
|
|||
|
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003151 |
|
|||
|
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003766 |
|
|||
|
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009755 |
|
|||
|
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003999 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004037 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004050 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007013 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006189 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010742 |
|
|||
|
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003372 |
|
|||
|
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003151 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006788 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007013 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006189 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009755 |
|
|||
|
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003999 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006788 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010742 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 |
|
|||
|
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003766 |
|
|||
|
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005532 |
|
|||
|
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003182 |
|
|||
|
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 |
|
|||
|
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003896 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005532 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003164 |
|
|||
|
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003182 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003164 |
|
|||
|
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003896 |
|
|||
|
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 |
|
|||
|
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003057 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005096 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013176 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013754 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007913 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010204 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003702 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007623 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003455 |
|
|||
|
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007628 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005096 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006262 |
|
|||
|
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011972 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003868 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003702 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007623 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006262 |
|
|||
|
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011972 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013176 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013754 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003455 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003868 |
|
|||
|
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007628 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007913 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010204 |
|
|||
|
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003074 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003457 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011597 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004247 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005042 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011597 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004247 |
|
|||
|
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003074 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003457 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9993
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.5435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0725 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1945 % / 0.7330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3351
|
|||
|
|
|||
|
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 | | -0.675076 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.675076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.027292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199070
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019262
|
|||
|
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= 1.441857
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.996853 27.125738
|
|||
|
2 1.441863 39.235077
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.486558933243543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.1257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1496 % / 98.7115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1073
|
|||
|
|
|||
|
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 | | 0.073283 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.073283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021343
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.2351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4422 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1371 % / 0.4207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3522
|
|||
|
|
|||
|
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 | | 0.256041 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.256041 |
|
|||
|
| 6 7 | 1 1 | 12 | | 0.656917 |
|
|||
|
| 7 6 | 1 1 | 10 | | 0.656917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004008 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006019 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009820 |
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004618 |
|
|||
|
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004405 |
|
|||
|
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 |
|
|||
|
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004426 |
|
|||
|
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004201 |
|
|||
|
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003176 |
|
|||
|
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 |
|
|||
|
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004426 |
|
|||
|
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004201 |
|
|||
|
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 |
|
|||
|
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008049 |
|
|||
|
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003926 |
|
|||
|
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005702 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004008 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006019 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009820 |
|
|||
|
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004618 |
|
|||
|
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004405 |
|
|||
|
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003176 |
|
|||
|
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005702 |
|
|||
|
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008049 |
|
|||
|
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003926 |
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003063 |
|
|||
|
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003672 |
|
|||
|
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003063 |
|
|||
|
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003672 |
|
|||
|
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004101 |
|
|||
|
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 |
|
|||
|
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003005 |
|
|||
|
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004464 |
|
|||
|
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003005 |
|
|||
|
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004464 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004038 |
|
|||
|
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 |
|
|||
|
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004048 |
|
|||
|
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 |
|
|||
|
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003371 |
|
|||
|
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003150 |
|
|||
|
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003765 |
|
|||
|
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 |
|
|||
|
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009751 |
|
|||
|
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003997 |
|
|||
|
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004038 |
|
|||
|
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 |
|
|||
|
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004048 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007006 |
|
|||
|
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006185 |
|
|||
|
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010739 |
|
|||
|
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003371 |
|
|||
|
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003150 |
|
|||
|
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006785 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007006 |
|
|||
|
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006185 |
|
|||
|
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009751 |
|
|||
|
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003997 |
|
|||
|
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006785 |
|
|||
|
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010739 |
|
|||
|
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 |
|
|||
|
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003765 |
|
|||
|
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 |
|
|||
|
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 |
|
|||
|
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005530 |
|
|||
|
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003181 |
|
|||
|
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 |
|
|||
|
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003895 |
|
|||
|
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005530 |
|
|||
|
| 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003165 |
|
|||
|
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003181 |
|
|||
|
| 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003165 |
|
|||
|
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003895 |
|
|||
|
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 |
|
|||
|
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003056 |
|
|||
|
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 |
|
|||
|
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005094 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013163 |
|
|||
|
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013742 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007909 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010200 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003700 |
|
|||
|
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007620 |
|
|||
|
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003453 |
|
|||
|
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007622 |
|
|||
|
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005094 |
|
|||
|
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006261 |
|
|||
|
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011965 |
|
|||
|
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003866 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003700 |
|
|||
|
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007620 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006261 |
|
|||
|
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011965 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013163 |
|
|||
|
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013742 |
|
|||
|
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003453 |
|
|||
|
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003866 |
|
|||
|
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007622 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007909 |
|
|||
|
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010200 |
|
|||
|
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003071 |
|
|||
|
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003453 |
|
|||
|
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011583 |
|
|||
|
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004244 |
|
|||
|
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005036 |
|
|||
|
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011583 |
|
|||
|
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004244 |
|
|||
|
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003071 |
|
|||
|
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003453 |
|
|||
|
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9993
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002987
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.996853
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.009449 27.468503
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.009449
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.009127 27.459749
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.009127
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.009135 27.459971
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -197.919286137507271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1496 % / 98.6373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1108
|
|||
|
|
|||
|
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 | | 0.075763 |
|
|||
|
| 7 6 | 1 1 | 10 | | -0.075763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.953292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9593
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022029
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198783
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.452498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9755533697 26.5461575601
|
|||
|
2 1.3412946796 36.4984848646
|
|||
|
3 1.4493526547 39.4388919415
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.952868167433905
|
|||
|
@@ 5 2 -197.587126857559099
|
|||
|
@@ 5 3 -197.479068882475985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5735 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.951744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102620 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.064011 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5198
|
|||
|
|
|||
|
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 | | -0.691451 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.691451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038384 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038384 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047996 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047996 |
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.050104 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.050104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196796
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.4389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3539
|
|||
|
|
|||
|
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 | | 0.600804 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.600804 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.203828 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.332809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.141872 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.141872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191662
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057146
|
|||
|
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= 1.449353
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.975556 26.546233
|
|||
|
2 1.341294 36.498464
|
|||
|
3 1.449356 39.438982
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.479065567071274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5735 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.951743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102619 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.064011 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5198
|
|||
|
|
|||
|
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 | | -0.691451 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.691451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038384 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038384 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047996 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047996 |
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.050104 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.050104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196796
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.4390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3539
|
|||
|
|
|||
|
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 | | 0.600805 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.600805 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.203828 |
|
|||
|
| 5 1 | 2 3 | 14 | | -0.332809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.141872 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.141872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191662
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057146
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.341294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.975662 26.549108
|
|||
|
2 1.341310 36.498904
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.587111456153508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.951755 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102408 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.063923 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196552
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5467
|
|||
|
|
|||
|
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 | | -0.691571 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.691571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038302 |
|
|||
|
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038302 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047926 |
|
|||
|
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047926 |
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.049081 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.049081 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196827
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035485
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.975662
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.975991 26.558076
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.975991
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.975991 26.558070
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.952430411098845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.951785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.101787 |
|
|||
|
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.063658 |
|
|||
|
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196576
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036848
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.292065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7981058028 21.7175636404
|
|||
|
2 1.2271614373 33.3927613593
|
|||
|
3 1.2710796066 34.5878355370
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.130315734321670
|
|||
|
@@ 5 2 -197.701260099781990
|
|||
|
@@ 5 3 -197.657341930516793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3718 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1364 % / 0.4917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5775
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.974026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017756 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7046 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1930 % / 2.1024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5242
|
|||
|
|
|||
|
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 | | 0.671058 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.671058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.089035 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.089035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197691
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.4477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2299 % / 34.3224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3763
|
|||
|
|
|||
|
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 | | 0.568132 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.568132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.399315 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.399315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.161800
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.117562
|
|||
|
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= 1.271080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.798119 21.717911
|
|||
|
2 1.227183 33.393336
|
|||
|
3 1.271314 34.594203
|
|||
|
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= 1.271314
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.798118 21.717909
|
|||
|
2 1.227183 33.393338
|
|||
|
3 1.271312 34.594172
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.657109072010485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7179 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1364 % / 0.4916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.974026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7220 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1928 % / 2.0852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5497
|
|||
|
|
|||
|
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 | | 0.671104 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.671104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.088586 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.088586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197709
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5942 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.8996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2299 % / 33.8705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3901
|
|||
|
|
|||
|
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 | | 0.570058 |
|
|||
|
| 3 7 | 1 1 | 35 | | -0.570058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.396626 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.396626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.162357
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.116791
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.227183
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.798132 21.718269
|
|||
|
2 1.227224 33.394460
|
|||
|
|
|||
|
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.701197667162404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1364 % / 0.4916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.974027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7596 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1925 % / 2.0478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6057
|
|||
|
|
|||
|
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 | | 0.671237 |
|
|||
|
| 3 7 | 1 1 | 35 | | 0.671237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.087604 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.087604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197747
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029936
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.798132
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.798373 21.724822
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.798373
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.798369 21.724737
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.130052125564305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1359 % / 0.4890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.974096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017617 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199374
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015811
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.489915
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8662199109 23.5710428065
|
|||
|
2 1.4040079736 38.2050004037
|
|||
|
3 1.4677551666 39.9396497633
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.062201626205194
|
|||
|
@@ 6 2 -197.524413563521591
|
|||
|
@@ 6 3 -197.460666370572454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7537
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.950543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080773 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.165486 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066306 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3035
|
|||
|
|
|||
|
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 | | 0.939721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081495 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093569 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.2389 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.7611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3191
|
|||
|
|
|||
|
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 | | 0.256894 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.153338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.907370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190537
|
|||
|
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= 1.467755
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866228 23.571265
|
|||
|
2 1.404012 38.205122
|
|||
|
3 1.468233 39.952646
|
|||
|
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= 1.468233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866228 23.571263
|
|||
|
2 1.404013 38.205124
|
|||
|
3 1.468222 39.952363
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.460199185001983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3799 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7557
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.950581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080755 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.165343 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066281 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3064
|
|||
|
|
|||
|
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 | | 0.939736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081494 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093486 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194816
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.4571 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.5429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3232
|
|||
|
|
|||
|
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 | | 0.261077 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.153306 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.906268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9555
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061505
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190308
|
|||
|
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= 1.404013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866250 23.571849
|
|||
|
2 1.404020 38.205323
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -197.524401694751617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.950691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080704 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.164929 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066193 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3168
|
|||
|
|
|||
|
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 | | 0.939855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081433 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093066 |
|
|||
|
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045136
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.866250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866432 23.576811
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.866432
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866432 23.576810
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.061989672223717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5413 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.951504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080332 |
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.161891 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.065569 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.074647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050828
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.444994
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8136320190 22.1400534744
|
|||
|
2 1.3832801834 37.6409685409
|
|||
|
3 1.3977370680 38.0343603806
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.114789518135410
|
|||
|
@@ 6 2 -197.545141353715252
|
|||
|
@@ 6 3 -197.530684469174844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1816 % / 1.1793 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5133
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.973658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064899 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031789 |
|
|||
|
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024402 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035849 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198634
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2137 % / 1.2474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2121
|
|||
|
|
|||
|
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 | | 0.940636 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.286581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.057739 |
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.036588 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.0344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.6119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2934 % / 73.0947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5868
|
|||
|
|
|||
|
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 | | -0.162168 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.429137 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.176512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.818169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.101216
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172497
|
|||
|
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= 1.397737
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813639 22.140254
|
|||
|
2 1.383296 37.641392
|
|||
|
3 1.398816 38.063715
|
|||
|
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= 1.398816
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813640 22.140273
|
|||
|
2 1.383296 37.641411
|
|||
|
3 1.398795 38.063158
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.529626187304530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1815 % / 1.1768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.973681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064755 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031759 |
|
|||
|
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024395 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035830 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5845 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2135 % / 1.2020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3454
|
|||
|
|
|||
|
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 | | 0.941206 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.286516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.053449 |
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.037258 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.0632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.0454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2870 % / 72.6677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5934
|
|||
|
|
|||
|
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 | | -0.151766 |
|
|||
|
| 1 6 | 2 1 | 19 | | 0.437522 |
|
|||
|
| 5 2 | 1 1 | 7 | | 0.176371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.815769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.102069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.171994
|
|||
|
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= 1.383296
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813627 22.139919
|
|||
|
2 1.383286 37.641118
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -197.545135852740202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1815 % / 1.1768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.973681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064754 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031760 |
|
|||
|
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024395 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035830 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5845 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2135 % / 1.2020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3454
|
|||
|
|
|||
|
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 | | 0.941206 |
|
|||
|
| 5 2 | 2 1 | 8 | | 0.286519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.053450 |
|
|||
|
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.037258 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023795
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.813627
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813730 22.142712
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.813730
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813730 22.142714
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.114691755780797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6713 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1804 % / 1.1483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.973942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.063218 |
|
|||
|
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031422 |
|
|||
|
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024316 |
|
|||
|
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035485 |
|
|||
|
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026589 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198667
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023054
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.489915
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8662199109 23.5710428065
|
|||
|
2 1.4040079736 38.2050004037
|
|||
|
3 1.4677551666 39.9396497633
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.062201626205194
|
|||
|
@@ 7 2 -197.524413563521591
|
|||
|
@@ 7 3 -197.460666370572454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7537
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.950543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080773 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.165486 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066306 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3035
|
|||
|
|
|||
|
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 | | 0.939721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081495 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093569 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.2389 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.7611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3191
|
|||
|
|
|||
|
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 | | 0.256894 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.153338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.907370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190537
|
|||
|
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= 1.467755
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866228 23.571265
|
|||
|
2 1.404012 38.205122
|
|||
|
3 1.468233 39.952646
|
|||
|
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= 1.468233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866228 23.571263
|
|||
|
2 1.404013 38.205124
|
|||
|
3 1.468222 39.952363
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.460199185001983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3799 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7557
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.950581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080755 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.165343 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066281 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193267
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3064
|
|||
|
|
|||
|
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 | | 0.939736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081494 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093486 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194816
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.9524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.4571 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.5429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3232
|
|||
|
|
|||
|
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 | | 0.261077 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.153306 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.906268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9555
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061505
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190308
|
|||
|
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= 1.404013
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866250 23.571849
|
|||
|
2 1.404020 38.205323
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -197.524401694751646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.950691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080704 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.164929 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066193 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3168
|
|||
|
|
|||
|
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 | | 0.939855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081433 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093066 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045136
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.866250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866432 23.576811
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.866432
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.866432 23.576810
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.061989672223717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5413 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.951504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080332 |
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.161891 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.065569 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.074647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050828
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.444994
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8136320190 22.1400534744
|
|||
|
2 1.3832801834 37.6409685409
|
|||
|
3 1.3977370680 38.0343603806
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.114789518135410
|
|||
|
@@ 7 2 -197.545141353715252
|
|||
|
@@ 7 3 -197.530684469174844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1816 % / 1.1793 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5133
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.973658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064899 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031789 |
|
|||
|
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024402 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035849 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198634
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2137 % / 1.2474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2121
|
|||
|
|
|||
|
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 | | 0.940636 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.286581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.057739 |
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.036588 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.0344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 25.6119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2934 % / 73.0947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5868
|
|||
|
|
|||
|
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 | | -0.162168 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.429137 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.176512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.818169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.101216
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.172497
|
|||
|
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= 1.397737
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813639 22.140254
|
|||
|
2 1.383296 37.641392
|
|||
|
3 1.398816 38.063715
|
|||
|
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= 1.398816
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813640 22.140273
|
|||
|
2 1.383296 37.641411
|
|||
|
3 1.398795 38.063158
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.529626187304530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1815 % / 1.1768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.973681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064755 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031759 |
|
|||
|
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024395 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035830 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5845 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2135 % / 1.2020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3454
|
|||
|
|
|||
|
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 | | 0.941206 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.286516 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.053449 |
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.037258 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.0632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.0454 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2870 % / 72.6677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5934
|
|||
|
|
|||
|
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 | | -0.151766 |
|
|||
|
| 1 7 | 2 1 | 20 | | 0.437522 |
|
|||
|
| 5 3 | 1 1 | 8 | | 0.176371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.815769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.102069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.171994
|
|||
|
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= 1.383296
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813627 22.139919
|
|||
|
2 1.383286 37.641118
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -197.545135852740202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1815 % / 1.1768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.973681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064754 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031760 |
|
|||
|
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024395 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035830 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026842 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5845 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2135 % / 1.2020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3454
|
|||
|
|
|||
|
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 | | 0.941206 |
|
|||
|
| 5 3 | 2 1 | 9 | | 0.286519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.053450 |
|
|||
|
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.037258 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023795
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.813627
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813730 22.142712
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.813730
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.813730 22.142714
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.114691755780797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6713 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1804 % / 1.1483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.973942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.063218 |
|
|||
|
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031422 |
|
|||
|
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024316 |
|
|||
|
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035485 |
|
|||
|
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026589 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198667
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023054
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.386360
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2696317999 34.5484387126
|
|||
|
2 1.3406934243 36.4821238754
|
|||
|
3 1.3413036498 36.4987289559
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.658789737218285
|
|||
|
@@ 8 2 -197.587728112864653
|
|||
|
@@ 8 3 -197.587117887365821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.6206 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.3794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2663
|
|||
|
|
|||
|
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 | | 0.181716 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.181716 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.662462 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.662462 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193266
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6744 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3256 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 12 | | -0.670917 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.670917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.172611 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.172611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191493
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5360
|
|||
|
|
|||
|
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 | | 0.691524 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.691524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.038335 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.038335 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.049482 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.049482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035552
|
|||
|
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= 1.341304
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.270361 34.568280
|
|||
|
2 1.340744 36.483489
|
|||
|
3 1.341311 36.498916
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.587111028439637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.7646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.2354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2694
|
|||
|
|
|||
|
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 | | 0.183688 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.183688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661925 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193117
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5508 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4492 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2917
|
|||
|
|
|||
|
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 | | -0.670460 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.670460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.174380 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.174380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5467
|
|||
|
|
|||
|
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 | | 0.691571 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.691572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.038300 |
|
|||
|
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.038300 |
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.049083 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.049083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196827
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035486
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.340744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.270370 34.568524
|
|||
|
2 1.340744 36.483502
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -197.587677482597684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.7665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.2335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2694
|
|||
|
|
|||
|
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 | | 0.183714 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.183714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661919 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052025
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5492 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2914
|
|||
|
|
|||
|
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 | | -0.670454 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.670454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.174402 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.174402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058140
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.270370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.271483 34.598825
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.271483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.271466 34.598355
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.656955345501643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.9951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.0049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2742
|
|||
|
|
|||
|
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 | | 0.186802 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.186802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661065 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052897
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192878
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 1.388975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.2699542439 34.5572128607
|
|||
|
2 1.3054402564 35.5228363812
|
|||
|
3 1.3326473181 36.2631781889
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.658467293197532
|
|||
|
@@ 8 2 -197.622981280685707
|
|||
|
@@ 8 3 -197.595774219039782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.2849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2296 % / 36.4855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3129
|
|||
|
|
|||
|
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 | | 0.558810 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.558810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.411949 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.411949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.121186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1862 % / 10.0138 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9671
|
|||
|
|
|||
|
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 | | 0.657121 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.657121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.213255 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.213255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189526
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7287 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2809 % / 0.9904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8126
|
|||
|
|
|||
|
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 | | 0.696832 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.696832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.037577 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.037577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198725
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022550
|
|||
|
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= 1.332647
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.270618 34.575274
|
|||
|
2 1.305742 35.531040
|
|||
|
3 1.332676 36.263960
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.595745485365370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.5452 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2298 % / 35.2251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3493
|
|||
|
|
|||
|
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 | | 0.564259 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.564259 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.404634 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.404634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1852 % / 10.4897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8927
|
|||
|
|
|||
|
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 | | 0.655293 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.655293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.218512 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.218512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189024
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2802 % / 0.9800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8519
|
|||
|
|
|||
|
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 | | 0.696880 |
|
|||
|
| 3 6 | 1 1 | 10 | | -0.696880 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.037010 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.037010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198736
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022451
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.305742
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.270926 34.583651
|
|||
|
2 1.305889 35.535037
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.305889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.270924 34.583607
|
|||
|
2 1.305888 35.535017
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -197.622533653319920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.1361 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2298 % / 34.6341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3669
|
|||
|
|
|||
|
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 | | 0.566796 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.566796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.401159 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.401159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.161414
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.118091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1847 % / 10.7202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8584
|
|||
|
|
|||
|
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 | | 0.654406 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.654406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.221012 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.221012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188780
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066045
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.270924
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.271315 34.594254
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.271315
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.271314 34.594202
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.657107957459999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5942 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.9040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2299 % / 33.8660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3903
|
|||
|
|
|||
|
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 | | 0.570078 |
|
|||
|
| 3 6 | 1 1 | 10 | | 0.570078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.396598 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.396598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.162363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.116783
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5483618762
|
|||
|
Total MP2 energy: -198.9156763941
|
|||
|
Total CC2 energy: -198.9170893596
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.3178406 | 35.86027 | 289232.567 | 96.18 |
|
|||
|
| ^1Ag | 2 | 1.5028900 | 40.89572 | 329846.221 | 98.22 |
|
|||
|
| ^1Ag | 3 | 1.6074303 | 43.74040 | 352790.167 | 96.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.2229320 | 33.27767 | 268402.537 | 99.21 |
|
|||
|
| ^3Ag | 2 | 1.3852697 | 37.69511 | 304031.564 | 99.61 |
|
|||
|
| ^3Ag | 3 | 1.4453401 | 39.32971 | 317215.493 | 99.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5215137 | 14.19111 | 114459.027 | 97.94 |
|
|||
|
| ^1B3u | 2 | 1.2773603 | 34.75874 | 280348.184 | 96.77 |
|
|||
|
| ^1B3u | 3 | 1.7251172 | 46.94283 | 378619.458 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4527520 | 12.32001 | 99367.572 | 99.33 |
|
|||
|
| ^3B3u | 2 | 1.2493146 | 33.99558 | 274192.851 | 98.96 |
|
|||
|
| ^3B3u | 3 | 1.6972365 | 46.18415 | 372500.353 | 99.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5215137 | 14.19111 | 114459.027 | 97.94 |
|
|||
|
| ^1B2u | 2 | 1.2773603 | 34.75874 | 280348.184 | 96.77 |
|
|||
|
| ^1B2u | 3 | 1.7251172 | 46.94283 | 378619.458 | 98.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4527520 | 12.32001 | 99367.572 | 99.33 |
|
|||
|
| ^3B2u | 2 | 1.2493146 | 33.99558 | 274192.851 | 98.96 |
|
|||
|
| ^3B2u | 3 | 1.6972365 | 46.18415 | 372500.353 | 99.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.4916426 | 40.58966 | 327377.703 | 98.29 |
|
|||
|
| ^1B1g | 2 | 1.5028906 | 40.89573 | 329846.357 | 97.98 |
|
|||
|
| ^1B1g | 3 | 1.7149629 | 46.66651 | 376390.846 | 96.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.4453405 | 39.32971 | 317215.562 | 99.52 |
|
|||
|
| ^3B1g | 2 | 1.4921387 | 40.60316 | 327486.590 | 99.32 |
|
|||
|
| ^3B1g | 3 | 1.6936126 | 46.08554 | 371704.988 | 98.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.9806682 | 26.68534 | 215231.783 | 97.67 |
|
|||
|
| ^1B1u | 2 | 1.3427334 | 36.53763 | 294695.906 | 97.97 |
|
|||
|
| ^1B1u | 3 | 1.4517062 | 39.50294 | 318612.684 | 97.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.8040579 | 21.87953 | 176470.310 | 99.50 |
|
|||
|
| ^3B1u | 2 | 1.2335510 | 33.56663 | 270733.156 | 99.49 |
|
|||
|
| ^3B1u | 3 | 1.2957326 | 35.25868 | 284380.424 | 99.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.8780063 | 23.89177 | 192700.113 | 96.96 |
|
|||
|
| ^1B2g | 2 | 1.4143206 | 38.48562 | 310407.496 | 97.73 |
|
|||
|
| ^1B2g | 3 | 1.4951652 | 40.68551 | 328150.829 | 97.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.8193207 | 22.29485 | 179820.115 | 99.15 |
|
|||
|
| ^3B2g | 2 | 1.3926173 | 37.89505 | 305644.173 | 99.32 |
|
|||
|
| ^3B2g | 3 | 1.4514220 | 39.49520 | 318550.312 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.8780063 | 23.89177 | 192700.113 | 96.96 |
|
|||
|
| ^1B3g | 2 | 1.4143206 | 38.48562 | 310407.496 | 97.73 |
|
|||
|
| ^1B3g | 3 | 1.4951652 | 40.68551 | 328150.829 | 97.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.8193207 | 22.29485 | 179820.115 | 99.15 |
|
|||
|
| ^3B3g | 2 | 1.3926173 | 37.89505 | 305644.173 | 99.32 |
|
|||
|
| ^3B3g | 3 | 1.4514220 | 39.49520 | 318550.312 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.3362808 | 36.36205 | 293279.729 | 98.07 |
|
|||
|
| ^1Au | 2 | 1.3427333 | 36.53763 | 294695.898 | 97.97 |
|
|||
|
| ^1Au | 3 | 1.8711993 | 50.91792 | 410680.773 | 96.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.2957323 | 35.25867 | 284380.363 | 99.34 |
|
|||
|
| ^3Au | 2 | 1.3367983 | 36.37613 | 293393.307 | 99.23 |
|
|||
|
| ^3Au | 3 | 1.8482093 | 50.29233 | 405635.060 | 98.44 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.5992488052
|
|||
|
2 ^1Ag -197.4141993800
|
|||
|
3 ^1Ag -197.3096590715
|
|||
|
1 ^3Ag -197.6941574074
|
|||
|
2 ^3Ag -197.5318196147
|
|||
|
3 ^3Ag -197.4717492147
|
|||
|
1 ^1B3u -198.3955756564
|
|||
|
2 ^1B3u -197.6397290318
|
|||
|
3 ^1B3u -197.1919721605
|
|||
|
1 ^3B3u -198.4643373847
|
|||
|
2 ^3B3u -197.6677747947
|
|||
|
3 ^3B3u -197.2198528525
|
|||
|
1 ^1B2u -198.3955756564
|
|||
|
2 ^1B2u -197.6397290318
|
|||
|
3 ^1B2u -197.1919721605
|
|||
|
1 ^3B2u -198.4643373847
|
|||
|
2 ^3B2u -197.6677747947
|
|||
|
3 ^3B2u -197.2198528525
|
|||
|
1 ^1B1g -197.4254467746
|
|||
|
2 ^1B1g -197.4141987599
|
|||
|
3 ^1B1g -197.2021264641
|
|||
|
1 ^3B1g -197.4717488976
|
|||
|
2 ^3B1g -197.4249506516
|
|||
|
3 ^3B1g -197.2234768025
|
|||
|
1 ^1B1u -197.9364211914
|
|||
|
2 ^1B1u -197.5743560010
|
|||
|
3 ^1B1u -197.4653831436
|
|||
|
1 ^3B1u -198.1130314570
|
|||
|
2 ^3B1u -197.6835383276
|
|||
|
3 ^3B1u -197.6213567949
|
|||
|
1 ^1B2g -198.0390830350
|
|||
|
2 ^1B2g -197.5027687318
|
|||
|
3 ^1B2g -197.4219241562
|
|||
|
1 ^3B2g -198.0977686223
|
|||
|
2 ^3B2g -197.5244720266
|
|||
|
3 ^3B2g -197.4656673293
|
|||
|
1 ^1B3g -198.0390830350
|
|||
|
2 ^1B3g -197.5027687318
|
|||
|
3 ^1B3g -197.4219241562
|
|||
|
1 ^3B3g -198.0977686223
|
|||
|
2 ^3B3g -197.5244720266
|
|||
|
3 ^3B3g -197.4656673293
|
|||
|
1 ^1Au -197.5808085773
|
|||
|
2 ^1Au -197.5743560363
|
|||
|
3 ^1Au -197.0458900581
|
|||
|
1 ^3Au -197.6213570742
|
|||
|
2 ^3Au -197.5802910814
|
|||
|
3 ^3Au -197.0688800211
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5483618762
|
|||
|
Total RSTAR energy: -198.9170893596
|
|||
|
Total CCSD energy: -198.9238612857
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.1756593 | 31.99132 | 258027.394 | 25.04 |
|
|||
|
| ^1Ag | 2 | 1.1759887 | 32.00028 | 258099.687 | 1.29 |
|
|||
|
| ^1Ag | 3 | 1.3220289 | 35.97424 | 290151.812 | 86.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.2140439 | 33.03582 | 266451.838 | 98.97 |
|
|||
|
| ^3Ag | 2 | 1.3800826 | 37.55396 | 302893.118 | 99.55 |
|
|||
|
| ^3Ag | 3 | 1.4424554 | 39.25121 | 316582.354 | 99.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5204726 | 14.16278 | 114230.523 | 97.41 |
|
|||
|
| ^1B3u | 2 | 1.2722218 | 34.61892 | 279220.407 | 95.39 |
|
|||
|
| ^1B3u | 3 | 1.7180807 | 46.75135 | 377075.125 | 96.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4502691 | 12.25245 | 98822.648 | 99.23 |
|
|||
|
| ^3B3u | 2 | 1.2436162 | 33.84052 | 272942.215 | 98.69 |
|
|||
|
| ^3B3u | 3 | 1.6888863 | 45.95693 | 370667.696 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5204726 | 14.16278 | 114230.523 | 97.41 |
|
|||
|
| ^1B2u | 2 | 1.2722218 | 34.61892 | 279220.407 | 95.39 |
|
|||
|
| ^1B2u | 3 | 1.7180807 | 46.75135 | 377075.125 | 96.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4502691 | 12.25245 | 98822.648 | 99.23 |
|
|||
|
| ^3B2u | 2 | 1.2436162 | 33.84052 | 272942.215 | 98.69 |
|
|||
|
| ^3B2u | 3 | 1.6888863 | 45.95693 | 370667.696 | 98.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1759881 | 32.00026 | 258099.547 | 0.68 |
|
|||
|
| ^1B1g | 2 | 1.4900230 | 40.54559 | 327022.236 | 98.06 |
|
|||
|
| ^1B1g | 3 | 1.5034696 | 40.91149 | 329973.423 | 97.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.1441697 | 31.13444 | 251116.224 | 2.52 |
|
|||
|
| ^3B1g | 2 | 1.4424555 | 39.25121 | 316582.383 | 99.49 |
|
|||
|
| ^3B1g | 3 | 1.4909467 | 40.57072 | 327224.985 | 99.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.9785373 | 26.62735 | 214764.108 | 96.94 |
|
|||
|
| ^1B1u | 2 | 1.3418602 | 36.51387 | 294504.276 | 97.52 |
|
|||
|
| ^1B1u | 3 | 1.4524980 | 39.52448 | 318786.456 | 95.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7989839 | 21.74146 | 175356.689 | 99.41 |
|
|||
|
| ^3B1u | 2 | 1.2296493 | 33.46046 | 269876.817 | 99.25 |
|
|||
|
| ^3B1u | 3 | 1.2920653 | 35.15888 | 283575.548 | 98.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.8677053 | 23.61146 | 190439.292 | 94.74 |
|
|||
|
| ^1B2g | 2 | 1.4045922 | 38.22090 | 308272.350 | 96.03 |
|
|||
|
| ^1B2g | 3 | 1.4899147 | 40.54264 | 326998.476 | 96.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.8139116 | 22.14766 | 178632.946 | 98.88 |
|
|||
|
| ^3B2g | 2 | 1.3836737 | 37.65168 | 303681.262 | 99.01 |
|
|||
|
| ^3B2g | 3 | 1.4449938 | 39.32028 | 317139.482 | 98.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.8677053 | 23.61146 | 190439.292 | 94.74 |
|
|||
|
| ^1B3g | 2 | 1.4045922 | 38.22090 | 308272.350 | 96.03 |
|
|||
|
| ^1B3g | 3 | 1.4899147 | 40.54264 | 326998.476 | 96.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.8139116 | 22.14766 | 178632.946 | 98.88 |
|
|||
|
| ^3B3g | 2 | 1.3836737 | 37.65168 | 303681.262 | 99.01 |
|
|||
|
| ^3B3g | 3 | 1.4449938 | 39.32028 | 317139.482 | 98.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.3300402 | 36.19223 | 291910.076 | 88.16 |
|
|||
|
| ^1Au | 2 | 1.3418602 | 36.51387 | 294504.276 | 97.52 |
|
|||
|
| ^1Au | 3 | 1.3863597 | 37.72477 | 304270.771 | 11.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.2920642 | 35.15886 | 283575.316 | 98.62 |
|
|||
|
| ^3Au | 2 | 1.3338635 | 36.29627 | 292749.202 | 99.11 |
|
|||
|
| ^3Au | 3 | 1.3889748 | 37.79593 | 304844.738 | 12.19 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.7482019645
|
|||
|
2 ^1Ag -197.7478725732
|
|||
|
3 ^1Ag -197.6018323457
|
|||
|
1 ^3Ag -197.7098173698
|
|||
|
2 ^3Ag -197.5437786804
|
|||
|
3 ^3Ag -197.4814059339
|
|||
|
1 ^1B3u -198.4033887204
|
|||
|
2 ^1B3u -197.6516394914
|
|||
|
3 ^1B3u -197.2057805847
|
|||
|
1 ^3B3u -198.4735921658
|
|||
|
2 ^3B3u -197.6802450401
|
|||
|
3 ^3B3u -197.2349749788
|
|||
|
1 ^1B2u -198.4033887204
|
|||
|
2 ^1B2u -197.6516394914
|
|||
|
3 ^1B2u -197.2057805847
|
|||
|
1 ^3B2u -198.4735921658
|
|||
|
2 ^3B2u -197.6802450401
|
|||
|
3 ^3B2u -197.2349749788
|
|||
|
1 ^1B1g -197.7478732120
|
|||
|
2 ^1B1g -197.4338383281
|
|||
|
3 ^1B1g -197.4203917324
|
|||
|
1 ^3B1g -197.7796915729
|
|||
|
2 ^3B1g -197.4814057993
|
|||
|
3 ^3B1g -197.4329145377
|
|||
|
1 ^1B1u -197.9453239998
|
|||
|
2 ^1B1u -197.5820010567
|
|||
|
3 ^1B1u -197.4713633029
|
|||
|
1 ^3B1u -198.1248774158
|
|||
|
2 ^3B1u -197.6942120171
|
|||
|
3 ^3B1u -197.6317960058
|
|||
|
1 ^1B2g -198.0561560167
|
|||
|
2 ^1B2g -197.5192690959
|
|||
|
3 ^1B2g -197.4339465870
|
|||
|
1 ^3B2g -198.1099496887
|
|||
|
2 ^3B2g -197.5401876319
|
|||
|
3 ^3B2g -197.4788674703
|
|||
|
1 ^1B3g -198.0561560167
|
|||
|
2 ^1B3g -197.5192690959
|
|||
|
3 ^1B3g -197.4339465870
|
|||
|
1 ^3B3g -198.1099496887
|
|||
|
2 ^3B3g -197.5401876319
|
|||
|
3 ^3B3g -197.4788674703
|
|||
|
1 ^1Au -197.5938211030
|
|||
|
2 ^1Au -197.5820010568
|
|||
|
3 ^1Au -197.5375016319
|
|||
|
1 ^3Au -197.6317970657
|
|||
|
2 ^3Au -197.5899977635
|
|||
|
3 ^3Au -197.5348864462
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.5483618762
|
|||
|
Total RSTAR energy: -198.9238612857
|
|||
|
Total CC3 energy: -198.9284215371
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.0469351 | 28.48855 | 229775.699 | 0.64 |
|
|||
|
| ^1Ag | 2 | 1.0633901 | 28.93632 | 233387.143 | 8.98 |
|
|||
|
| ^1Ag | 3 | 1.3084851 | 35.60569 | 287179.290 | 89.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.2145827 | 33.05048 | 266570.096 | 98.87 |
|
|||
|
| ^3Ag | 2 | 1.3795727 | 37.54008 | 302781.197 | 99.51 |
|
|||
|
| ^3Ag | 3 | 1.4418602 | 39.23501 | 316451.729 | 99.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5206656 | 14.16803 | 114272.883 | 97.20 |
|
|||
|
| ^1B3u | 2 | 1.2728958 | 34.63726 | 279368.332 | 94.53 |
|
|||
|
| ^1B3u | 3 | 1.7070678 | 46.45168 | 374658.069 | 62.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4507025 | 12.26424 | 98917.759 | 99.17 |
|
|||
|
| ^3B3u | 2 | 1.2443887 | 33.86154 | 273111.740 | 98.45 |
|
|||
|
| ^3B3u | 3 | 1.6745407 | 45.56657 | 367519.210 | 81.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5206656 | 14.16803 | 114272.883 | 97.20 |
|
|||
|
| ^1B2u | 2 | 1.2728958 | 34.63726 | 279368.332 | 94.53 |
|
|||
|
| ^1B2u | 3 | 1.7070678 | 46.45168 | 374658.069 | 62.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4507025 | 12.26424 | 98917.759 | 99.17 |
|
|||
|
| ^3B2u | 2 | 1.2443887 | 33.86154 | 273111.740 | 98.45 |
|
|||
|
| ^3B2u | 3 | 1.6745407 | 45.56657 | 367519.210 | 81.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0469347 | 28.48854 | 229775.612 | 0.34 |
|
|||
|
| ^1B1g | 2 | 1.4898644 | 40.54127 | 326987.428 | 97.89 |
|
|||
|
| ^1B1g | 3 | 1.5026106 | 40.88811 | 329784.900 | 96.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0091354 | 27.45997 | 221479.618 | 1.21 |
|
|||
|
| ^3B1g | 2 | 1.4418626 | 39.23508 | 316452.261 | 99.44 |
|
|||
|
| ^3B1g | 3 | 1.4899458 | 40.54349 | 327005.312 | 99.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.9759911 | 26.55807 | 214205.291 | 96.61 |
|
|||
|
| ^1B1u | 2 | 1.3413101 | 36.49890 | 294383.533 | 96.85 |
|
|||
|
| ^1B1u | 3 | 1.4493560 | 39.43898 | 318096.864 | 91.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.7983694 | 21.72474 | 175221.831 | 99.38 |
|
|||
|
| ^3B1u | 2 | 1.2272239 | 33.39446 | 269344.504 | 97.76 |
|
|||
|
| ^3B1u | 3 | 1.2713125 | 34.59417 | 279020.832 | 65.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.8664319 | 23.57681 | 190159.812 | 93.54 |
|
|||
|
| ^1B2g | 2 | 1.4040198 | 38.20532 | 308146.734 | 94.91 |
|
|||
|
| ^1B2g | 3 | 1.4682224 | 39.95236 | 322237.557 | 9.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.8137298 | 22.14271 | 178593.042 | 98.67 |
|
|||
|
| ^3B2g | 2 | 1.3832857 | 37.64112 | 303596.113 | 98.58 |
|
|||
|
| ^3B2g | 3 | 1.3987953 | 38.06316 | 307000.091 | 26.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.8664319 | 23.57681 | 190159.812 | 93.54 |
|
|||
|
| ^1B3g | 2 | 1.4040198 | 38.20532 | 308146.734 | 94.91 |
|
|||
|
| ^1B3g | 3 | 1.4682224 | 39.95236 | 322237.557 | 9.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.8137298 | 22.14271 | 178593.042 | 98.67 |
|
|||
|
| ^3B3g | 2 | 1.3832857 | 37.64112 | 303596.113 | 98.58 |
|
|||
|
| ^3B3g | 3 | 1.3987953 | 38.06316 | 307000.091 | 26.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.2714662 | 34.59836 | 279054.571 | 7.00 |
|
|||
|
| ^1Au | 2 | 1.3407441 | 36.48350 | 294259.304 | 91.55 |
|
|||
|
| ^1Au | 3 | 1.3413105 | 36.49892 | 294383.627 | 96.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.2713136 | 34.59420 | 279021.077 | 65.90 |
|
|||
|
| ^3Au | 2 | 1.3058879 | 35.53502 | 286609.259 | 89.10 |
|
|||
|
| ^3Au | 3 | 1.3326761 | 36.26396 | 292488.582 | 98.74 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.8814864093
|
|||
|
2 ^1Ag -197.8650314602
|
|||
|
3 ^1Ag -197.6199364006
|
|||
|
1 ^3Ag -197.7138387983
|
|||
|
2 ^3Ag -197.5488488818
|
|||
|
3 ^3Ag -197.4865613539
|
|||
|
1 ^1B3u -198.4077559692
|
|||
|
2 ^1B3u -197.6555257448
|
|||
|
3 ^1B3u -197.2213537538
|
|||
|
1 ^3B3u -198.4777190609
|
|||
|
2 ^3B3u -197.6840328757
|
|||
|
3 ^3B3u -197.2538807900
|
|||
|
1 ^1B2u -198.4077559692
|
|||
|
2 ^1B2u -197.6555257448
|
|||
|
3 ^1B2u -197.2213537538
|
|||
|
1 ^3B2u -198.4777190609
|
|||
|
2 ^3B2u -197.6840328757
|
|||
|
3 ^3B2u -197.2538807900
|
|||
|
1 ^1B1g -197.8814868047
|
|||
|
2 ^1B1g -197.4385571765
|
|||
|
3 ^1B1g -197.4258109560
|
|||
|
1 ^3B1g -197.9192861375
|
|||
|
2 ^3B1g -197.4865589332
|
|||
|
3 ^3B1g -197.4384756916
|
|||
|
1 ^1B1u -197.9524304111
|
|||
|
2 ^1B1u -197.5871114562
|
|||
|
3 ^1B1u -197.4790655671
|
|||
|
1 ^3B1u -198.1300521256
|
|||
|
2 ^3B1u -197.7011976672
|
|||
|
3 ^3B1u -197.6571090720
|
|||
|
1 ^1B2g -198.0619896722
|
|||
|
2 ^1B2g -197.5244016948
|
|||
|
3 ^1B2g -197.4601991850
|
|||
|
1 ^3B2g -198.1146917558
|
|||
|
2 ^3B2g -197.5451358527
|
|||
|
3 ^3B2g -197.5296261873
|
|||
|
1 ^1B3g -198.0619896722
|
|||
|
2 ^1B3g -197.5244016948
|
|||
|
3 ^1B3g -197.4601991850
|
|||
|
1 ^3B3g -198.1146917558
|
|||
|
2 ^3B3g -197.5451358527
|
|||
|
3 ^3B3g -197.5296261873
|
|||
|
1 ^1Au -197.6569553455
|
|||
|
2 ^1Au -197.5876774826
|
|||
|
3 ^1Au -197.5871110284
|
|||
|
1 ^3Au -197.6571079575
|
|||
|
2 ^3Au -197.6225336533
|
|||
|
3 ^3Au -197.5957454854
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 2085.819 391.434
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:51:55 2019
|
|||
|
Host name : nazare089.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 34 minutes 46 seconds
|
|||
|
Total wall time used in DALTON: 6 minutes 31 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:51:55 2019
|
|||
|
Host name : nazare089.cluster
|