15268 lines
601 KiB
Plaintext
15268 lines
601 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 10:01:28 2019
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Host name : nazare079.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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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 1.15000000 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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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
|
|||
|
--------------------
|
|||
|
|
|||
|
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 1.1500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
|
|||
|
|
|||
|
|
|||
|
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: 1.217108 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.217108
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 14.071650 0.000000 1.000000 0.000000
|
|||
|
IC 14.071650 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 35914.69 MHz ( 1.197985 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 35.217391304348 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F pz 11 - 12
|
|||
|
5 F pz 17 - 18
|
|||
|
6 F dxx 19 + 20
|
|||
|
7 F dyy 25 + 26
|
|||
|
8 F dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 F px 7 + 8
|
|||
|
10 F px 13 + 14
|
|||
|
11 F dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 F py 9 + 10
|
|||
|
13 F py 15 + 16
|
|||
|
14 F dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 F dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 F s 1 - 2
|
|||
|
17 F s 3 - 4
|
|||
|
18 F s 5 - 6
|
|||
|
19 F pz 11 + 12
|
|||
|
20 F pz 17 + 18
|
|||
|
21 F dxx 19 - 20
|
|||
|
22 F dyy 25 - 26
|
|||
|
23 F dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 F px 7 - 8
|
|||
|
25 F px 13 - 14
|
|||
|
26 F dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 F py 9 - 10
|
|||
|
28 F py 15 - 16
|
|||
|
29 F dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 F dxy 21 - 22
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.05 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.389348 -1.901557 -0.775682
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.830088
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.830088
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.390474 -1.405894 -0.507444
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.629912
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.629912
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:01:28 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-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 -198.492719416 2.44D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001400
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.661911194 4.53D-01 -1.69D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.994903
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.670482192 1.17D-01 -8.57D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.998611
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.671215752 3.27D-02 -7.34D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997344
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.671273618 4.49D-03 -5.79D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997585
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.671274768 4.49D-04 -1.15D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997561
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.671274782 3.90D-05 -1.40D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997562
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.671274782 3.06D-06 -1.04D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.997561
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.671274782 3.68D-07 -6.25D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.671274782227 3.68D-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 -26.40832448 -1.90388484 -0.82461637 1.48215810 1.63879180
|
|||
|
3.63088863 3.80539537 7.46917123
|
|||
|
|
|||
|
2 B3u -0.86256531 1.34130042 3.41942846
|
|||
|
|
|||
|
3 B2u -0.86256531 1.34130042 3.41942846
|
|||
|
|
|||
|
4 B1g 3.80539537
|
|||
|
|
|||
|
5 B1u -26.40789776 -1.43687396 0.29928791 1.30708075 2.25689783
|
|||
|
3.97772667 5.42579724 8.20958653
|
|||
|
|
|||
|
6 B2g -0.61468378 1.49250199 4.50462361
|
|||
|
|
|||
|
7 B3g -0.61468378 1.49250199 4.50462361
|
|||
|
|
|||
|
8 Au 3.97772667
|
|||
|
|
|||
|
E(LUMO) : 0.29928791 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.61468378 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.91397169 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.022 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.671274782227
|
|||
|
@ Nuclear repulsion: 35.217391304348
|
|||
|
@ Electronic energy: -233.888666086575
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000368117
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:01:28 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7075 -0.0025 -0.0011 -0.2728 -0.2659 0.1064 -0.0000
|
|||
|
2 F :s 0.0028 0.6448 0.2076 -1.2239 -1.1057 0.5918 -0.0000
|
|||
|
3 F :s -0.0007 -0.0601 0.1074 1.6383 1.2435 -0.4161 0.0000
|
|||
|
4 F :pz -0.0015 -0.1706 0.6663 -0.6224 0.7011 -0.3836 0.0000
|
|||
|
5 F :pz 0.0011 0.0377 -0.0396 0.8107 -0.8763 0.3507 -0.0000
|
|||
|
6 F :dxx -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 0.3513
|
|||
|
7 F :dyy -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 -0.3513
|
|||
|
8 F :dzz -0.0007 0.0156 -0.0253 -0.0618 -0.1667 -0.3846 0.0000
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3676
|
|||
|
2 F :s 2.7773
|
|||
|
3 F :s -0.8565
|
|||
|
4 F :pz 0.0349
|
|||
|
5 F :pz -0.0563
|
|||
|
6 F :dxx -0.5961
|
|||
|
7 F :dyy -0.5961
|
|||
|
8 F :dzz -0.4924
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.6749 -0.9595 0.0157
|
|||
|
2 F :px -0.0228 1.0692 0.0552
|
|||
|
3 F :dxz -0.0201 0.0048 0.6767
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.6749 -0.9595 0.0157
|
|||
|
2 F :py -0.0228 1.0692 0.0552
|
|||
|
3 F :dyz -0.0201 0.0048 0.6767
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.7025
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7075 0.0018 0.0028 0.0225 0.5557 0.0000 -0.2222
|
|||
|
2 F :s 0.0026 0.7253 -0.3056 0.2298 2.1527 0.0000 -0.6419
|
|||
|
3 F :s -0.0019 0.0469 -0.4257 0.4428 -3.9943 -0.0000 1.8662
|
|||
|
4 F :pz -0.0012 0.1316 0.7162 0.9058 -0.1397 -0.0000 -0.1177
|
|||
|
5 F :pz 0.0016 -0.0347 0.4379 -1.6634 1.3712 0.0000 -0.8753
|
|||
|
6 F :dxx -0.0004 0.0008 -0.0015 0.0046 0.0886 0.3559 -0.3063
|
|||
|
7 F :dyy -0.0004 0.0008 -0.0015 0.0046 0.0886 -0.3559 -0.3063
|
|||
|
8 F :dzz -0.0005 -0.0049 0.0109 0.0339 0.1264 0.0000 0.4597
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :s 0.3080
|
|||
|
2 F :s 2.6286
|
|||
|
3 F :s 0.0315
|
|||
|
4 F :pz 0.0777
|
|||
|
5 F :pz -0.4631
|
|||
|
6 F :dxx -0.6052
|
|||
|
7 F :dyy -0.6052
|
|||
|
8 F :dzz -0.6334
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :px 0.7560 -0.9101 0.0761
|
|||
|
2 F :px 0.0253 1.3921 -0.2309
|
|||
|
3 F :dxz 0.0007 0.0251 0.7547
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :py 0.7560 -0.9101 0.0761
|
|||
|
2 F :py 0.0253 1.3921 -0.2309
|
|||
|
3 F :dyz 0.0007 0.0251 0.7547
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 F :dxy 0.7118
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:01:28 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4083
|
|||
|
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4079
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.0484527541118212
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.0484539182961328
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.0509591605262187
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.0511940160997142
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.0511887932698301
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.0511881674006247
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.0511889220514945
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.0511889155524159
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.051188915552
|
|||
|
Final 2-norm of the CC vector function: 3.57576234D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6712747822
|
|||
|
|
|||
|
Total MP2 energy: -199.0484527541
|
|||
|
|
|||
|
Total CC2 energy: -199.0511889156
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.415
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.619
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1351842122 30.8899337475
|
|||
|
2 1.5487145052 42.1426654326
|
|||
|
3 1.6028378302 43.6154360238
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.916004703342594
|
|||
|
@@ 1 2 -197.502474410350601
|
|||
|
@@ 1 3 -197.448351085355370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.965441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.078563 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.124442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194724
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.1427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.218445 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.218445 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.664733 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.664733 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.037770 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.037770 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.047521 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.047521 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.032270 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.032270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197912
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.6154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.430923 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.430923 |
|
|||
|
| 6 6 | 1 1 | 21 | | -0.528525 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.528525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.082715 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.082715 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.101642 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.101642 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.080886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051731
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 21
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0349511859 28.1624543585
|
|||
|
2 1.4001882864 38.1010614287
|
|||
|
3 1.4802905063 40.2807537080
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.016237729638220
|
|||
|
@@ 1 2 -197.651000629108438
|
|||
|
@@ 1 3 -197.570898409300611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2134 % / 0.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3741
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.982094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.034996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7897 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0774 % / 0.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 21.7825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.420518 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.420518 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.545912 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.545912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.009580 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.010618 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.009580 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.010618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.009172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.2808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0933 % / 0.2246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.7075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.380909 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.380909 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.594300 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.594300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.011303 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.013575 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014274 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.013575 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9987
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199682
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011277
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3178649342 8.6495448506
|
|||
|
2 1.3375893729 36.3976583412
|
|||
|
3 1.6799529751 45.7138458596
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.733323981383023
|
|||
|
@@ 2 2 -197.713599542649177
|
|||
|
@@ 2 3 -197.371235940470115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9433
|
|||
|
|
|||
|
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 | 13 | | 0.979336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.039825 |
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.041451 |
|
|||
|
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.040285 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.094595 |
|
|||
|
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.036725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.3977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7738
|
|||
|
|
|||
|
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 | 14 | | 0.967522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047699 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042664 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.078943 |
|
|||
|
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.041925 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.080440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.7138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6698 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4741
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.986397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | 0.031157 |
|
|||
|
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.075282 |
|
|||
|
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.063364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197656
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030530
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2574391698 7.0052761613
|
|||
|
2 1.3092584810 35.6267355576
|
|||
|
3 1.6547369224 45.0276821627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.793749745710755
|
|||
|
@@ 2 2 -197.741930434517201
|
|||
|
@@ 2 3 -197.396451993121076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1809 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2126 % / 0.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0038
|
|||
|
|
|||
|
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 | 13 | | 0.987819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.019693 |
|
|||
|
| 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.018545 |
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.025692 |
|
|||
|
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.019750 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199179
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6448 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4377 % / 0.9175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5318
|
|||
|
|
|||
|
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 | 14 | | 0.969984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.039569 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.037132 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.036649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198640
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.0277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2314 % / 0.5587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 5 | | 0.199890 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.965859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.022112 |
|
|||
|
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.019101 |
|
|||
|
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.030694 |
|
|||
|
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.027171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017777
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3178649342 8.6495448506
|
|||
|
2 1.3375893729 36.3976583412
|
|||
|
3 1.6799529751 45.7138458596
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.733323981383023
|
|||
|
@@ 3 2 -197.713599542649177
|
|||
|
@@ 3 3 -197.371235940470115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9433
|
|||
|
|
|||
|
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 | 14 | | 0.979336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.039825 |
|
|||
|
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.040285 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.094595 |
|
|||
|
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.036725 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.041451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033185
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.3977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7738
|
|||
|
|
|||
|
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 | 15 | | 0.967522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042664 |
|
|||
|
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047699 |
|
|||
|
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.041925 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.078943 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.080440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041006
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.7138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6698 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4741
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.986397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.075282 |
|
|||
|
| 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | 0.031157 |
|
|||
|
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.063364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197656
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030530
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2574391698 7.0052761613
|
|||
|
2 1.3092584810 35.6267355576
|
|||
|
3 1.6547369224 45.0276821627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.793749745710755
|
|||
|
@@ 3 2 -197.741930434517201
|
|||
|
@@ 3 3 -197.396451993121076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1809 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2126 % / 0.6065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0038
|
|||
|
|
|||
|
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 | 14 | | 0.987819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.019693 |
|
|||
|
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.018545 |
|
|||
|
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019750 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041274 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.025692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199179
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6448 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4377 % / 0.9175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5318
|
|||
|
|
|||
|
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 | 15 | | 0.969984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.039569 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.037132 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.036649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198640
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.0277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2314 % / 0.5587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 6 | | 0.199890 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.965859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.022112 |
|
|||
|
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.019101 |
|
|||
|
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.030694 |
|
|||
|
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.027171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017777
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.271
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.5359755518 41.7960208782
|
|||
|
2 1.5487146692 42.1426698953
|
|||
|
3 1.6250036637 44.2185990353
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.515213363714935
|
|||
|
@@ 4 2 -197.502474246349749
|
|||
|
@@ 4 3 -197.426185251860744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.7960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.283664 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.283664 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.642029 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.642029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.040570 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.040570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198532
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.1427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5015 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2469
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.217965 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.217965 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.663305 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.663305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.075378 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.047419 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.047419 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032208 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.032208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197486
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.2186 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0745 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.659850 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.659850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.066151 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.066151 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.100278 |
|
|||
|
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.049119 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.100278 |
|
|||
|
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.049119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9510
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193984
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048685
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.4802921821 40.2807993095
|
|||
|
2 1.5359545977 41.7954506867
|
|||
|
3 1.6147214326 43.9388052946
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.570896733473973
|
|||
|
@@ 4 2 -197.515234317866430
|
|||
|
@@ 4 3 -197.436467482948700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.2808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0933 % / 0.2246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.7084
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.380905 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.380905 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.594303 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.594303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013572 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014271 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013572 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014271 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9987
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199682
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.7955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3059 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1889 % / 0.5052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.282893 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.282893 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.645351 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.645351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.035045 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.019438 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.020469 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.019438 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.020469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9979
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199305
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.9388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1192 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1598 % / 1.7210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8062
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.593734 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.593734 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.364683 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.364683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.050198 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.050198 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.037082 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.039178 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.037082 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.039178 |
|
|||
|
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.053803 |
|
|||
|
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.053803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197098
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033946
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7565279429 20.5861725195
|
|||
|
2 1.3871276487 37.7456633963
|
|||
|
3 1.4579813435 39.6736905090
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.294660972662911
|
|||
|
@@ 5 2 -197.664061266881106
|
|||
|
@@ 5 3 -197.593207572049039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3440 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6560 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0540
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.956918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.097854 |
|
|||
|
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.039099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1557 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8445
|
|||
|
|
|||
|
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 | 22 | | -0.694426 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.694426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.061047 |
|
|||
|
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.061047 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.044644 |
|
|||
|
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.044644 |
|
|||
|
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045129 |
|
|||
|
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197135
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.6737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1057
|
|||
|
|
|||
|
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 | 22 | | 0.520717 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.520717 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.552848 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.283128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.061932 |
|
|||
|
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.061932 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.103192 |
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.070269 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.070269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194319
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047329
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4943364474 13.4515789996
|
|||
|
2 1.2700684698 34.5603211057
|
|||
|
3 1.3389034431 36.4334160091
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.556852468138146
|
|||
|
@@ 5 2 -197.781120445715061
|
|||
|
@@ 5 3 -197.712285472495836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5707 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1184 % / 0.3109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.2302
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.987151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.014271 |
|
|||
|
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.013614 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199570
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013104
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2499 % / 0.4024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3415
|
|||
|
|
|||
|
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 | 22 | | 0.654597 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.654597 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.204782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.025181 |
|
|||
|
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.025181 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.020720 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.020720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9492
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0861 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3471 % / 0.5668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4125
|
|||
|
|
|||
|
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 | 22 | | 0.693920 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.693920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.027795 |
|
|||
|
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.027795 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.026299 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.026299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199084
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019120
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.146
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5438804736 14.7997405308
|
|||
|
2 1.5102674404 41.0964675811
|
|||
|
3 1.5890537115 43.2403510728
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.507308441975368
|
|||
|
@@ 6 2 -197.540921475132251
|
|||
|
@@ 6 3 -197.462135204090828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0515 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9485 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9321
|
|||
|
|
|||
|
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 | 5 | | 0.973670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051202 |
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.128370 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.044156 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056712 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5814
|
|||
|
|
|||
|
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 | 14 | | 0.834553 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.503498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.042860 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.043449 |
|
|||
|
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.032408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.2404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3621 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6379 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4774
|
|||
|
|
|||
|
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 | 14 | | -0.498115 |
|
|||
|
| 1 6 | 2 1 | 15 | | -0.214656 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.789797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.147703 |
|
|||
|
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.121280 |
|
|||
|
| 6 5 2 6 | 1 5 1 1 | 13 17 | 413 | 0.060220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192210
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055274
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4962089191 13.5025315448
|
|||
|
2 1.4552705583 39.5999262903
|
|||
|
3 1.5808675939 43.0175954825
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.554979996499355
|
|||
|
@@ 6 2 -197.595918357290486
|
|||
|
@@ 6 3 -197.470321321658304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2232 % / 0.7790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9391
|
|||
|
|
|||
|
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 | 5 | | 0.987101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.052762 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020958 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027974 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023845 |
|
|||
|
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198995
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.5999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3723 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1761 % / 0.4516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5825
|
|||
|
|
|||
|
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 | 14 | | 0.841422 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.512983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.017727 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.016936 |
|
|||
|
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.0176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8869 % / 1.5970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2657
|
|||
|
|
|||
|
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 | 14 | | -0.449715 |
|
|||
|
| 1 6 | 2 1 | 15 | | -0.499598 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.715830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040635 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.060355 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.059218 |
|
|||
|
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | -0.053826 |
|
|||
|
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | 0.038450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197500
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031521
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.147
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5438804736 14.7997405308
|
|||
|
2 1.5102674404 41.0964675811
|
|||
|
3 1.5890537115 43.2403510728
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.507308441975368
|
|||
|
@@ 7 2 -197.540921475132251
|
|||
|
@@ 7 3 -197.462135204090828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0515 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9485 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9321
|
|||
|
|
|||
|
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 | 6 | | 0.973670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051202 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.128370 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.044156 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056712 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.0965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5814
|
|||
|
|
|||
|
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 | 15 | | 0.834553 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.503498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.032408 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.042860 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.043449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197731
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.2404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3621 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6379 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4774
|
|||
|
|
|||
|
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 | 15 | | -0.498115 |
|
|||
|
| 1 7 | 2 1 | 16 | | -0.214656 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.789797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.121280 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.147703 |
|
|||
|
| 5 5 1 7 | 2 6 1 1 | 2 19 | 452 | 0.060220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192210
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055274
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4962089191 13.5025315448
|
|||
|
2 1.4552705583 39.5999262903
|
|||
|
3 1.5808675939 43.0175954825
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.554979996499355
|
|||
|
@@ 7 2 -197.595918357290486
|
|||
|
@@ 7 3 -197.470321321658304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2232 % / 0.7790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9391
|
|||
|
|
|||
|
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 | 6 | | 0.987101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.052762 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020958 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027974 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022047 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023845 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198995
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.5999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3723 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1761 % / 0.4516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5825
|
|||
|
|
|||
|
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 | 15 | | 0.841422 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.512983 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.017727 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.016936 |
|
|||
|
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.0176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8869 % / 1.5970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2657
|
|||
|
|
|||
|
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 | 15 | | -0.449715 |
|
|||
|
| 1 7 | 2 1 | 16 | | -0.499598 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.715830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.053826 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040635 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.060355 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.059218 |
|
|||
|
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | 0.038450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197500
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031521
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.755
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3796031637 37.5409117454
|
|||
|
2 1.3871279621 37.7456719258
|
|||
|
3 1.7808205260 48.4585915431
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.671585751826115
|
|||
|
@@ 8 2 -197.664060953427196
|
|||
|
@@ 8 3 -197.270368389509940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0359
|
|||
|
|
|||
|
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 | 10 | | -0.693845 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.693852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.043161 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.059884 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.059884 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.043163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197310
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1557 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8445
|
|||
|
|
|||
|
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 | 10 | | 0.694422 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.694431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.044640 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.061045 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.061045 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.044642 |
|
|||
|
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.033936 |
|
|||
|
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.033935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197135
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 48.4586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2616
|
|||
|
|
|||
|
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 | 5 | | -0.687442 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.687370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.090096 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.064044 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.064051 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.090085 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194711
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045690
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.3389036066 36.4334204599
|
|||
|
2 1.3800628858 37.5534214203
|
|||
|
3 1.7579425124 47.8360491248
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.712285308930603
|
|||
|
@@ 8 2 -197.671126029720284
|
|||
|
@@ 8 3 -197.293246403119781
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0861 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3471 % / 0.5668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4125
|
|||
|
|
|||
|
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 | 10 | | 0.693920 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.693921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027794 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027794 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026297 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199084
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.5534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4240 % / 0.6944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4027
|
|||
|
|
|||
|
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 | 10 | | 0.699397 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.699393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.021774 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.030200 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.030201 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.021775 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.028600 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198878
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 47.8360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8910 % / 1.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5035
|
|||
|
|
|||
|
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 | 5 | | -0.693708 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.693699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.043257 |
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.046896 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034595 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.034596 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.043255 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.046893 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033189 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197677
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030395
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.0511889155524159
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.0501252792924447
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.0558987597794101
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.0562418434385279
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.0563260891784694
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.0563208681501237
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.0563068626454708
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.0563069242273002
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.0563066559116407
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.0563066648252288
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.056306664825
|
|||
|
Final 2-norm of the CC vector function: 1.69785205D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6712747822
|
|||
|
|
|||
|
Total RSTAR energy: -199.0511889156
|
|||
|
|
|||
|
Total CCSD energy: -199.0563066648
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7646397363 20.8069056469
|
|||
|
2 0.7750123598 21.0891590892
|
|||
|
3 1.0931297299 29.7455730722
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.291666928515724
|
|||
|
@@ 1 2 -198.281294305052938
|
|||
|
@@ 1 3 -197.963176934903316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0463
|
|||
|
|
|||
|
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 | 21 | | 0.029978 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.010048 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.029978 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.010048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644107 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.644107 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.249377 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.249377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.3099 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.6901 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.143449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.630988 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.630988 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258142 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030397
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197677
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.2937 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.7063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5092
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.921080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.084104 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.269261 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.112429 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.112429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185789
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074044
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
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 1.0249866338 27.8913051025
|
|||
|
2 1.3926600565 37.8962078720
|
|||
|
3 1.4739192474 40.1073829343
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.031320031021920
|
|||
|
@@ 1 2 -197.663646608300382
|
|||
|
@@ 1 3 -197.582387417466293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1730 % / 1.0476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.980405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.045336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8962 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0841 % / 0.2460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.3760
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.432245 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.432245 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.536647 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.536647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.011898 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.011898 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011781 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199670
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.1074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0671 % / 0.3434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.406360 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.406360 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.576796 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.576796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013680 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013740 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.013740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9981
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.3153626496 8.5814542225
|
|||
|
2 1.3080980522 35.5951586821
|
|||
|
3 1.3442085793 36.5777761087
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.740944015271452
|
|||
|
@@ 2 2 -197.748208612646096
|
|||
|
@@ 2 3 -197.712098085561024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1401 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9907
|
|||
|
|
|||
|
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 | 13 | | 0.973570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051556 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.132122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196102
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.6069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 63.3931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7599
|
|||
|
|
|||
|
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 | 14 | | 0.593394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.307152 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.707870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.121007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.3143 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.6857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5390
|
|||
|
|
|||
|
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 | 14 | | 0.818881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.132866 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.468205 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.112301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.108969
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.2545487048 6.9266226059
|
|||
|
2 1.2738367393 34.6628609331
|
|||
|
3 1.3090224974 35.6203141157
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.801757960046501
|
|||
|
@@ 2 2 -197.782469925554636
|
|||
|
@@ 2 3 -197.747284167445230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1586 % / 0.8216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0509
|
|||
|
|
|||
|
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 | 13 | | 0.986601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029863 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.052854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.1480 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7910 % / 44.0610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1089
|
|||
|
|
|||
|
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 | 14 | | 0.717362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.234284 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.602027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.148523
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1743 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4555 % / 4.3702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4410
|
|||
|
|
|||
|
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 | 14 | | 0.944810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.168888 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.044674 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.053154 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.044155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195115
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043935
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.3153626496 8.5814542225
|
|||
|
2 1.3080980522 35.5951586821
|
|||
|
3 1.3442085793 36.5777761087
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.740944015271452
|
|||
|
@@ 3 2 -197.748208612646096
|
|||
|
@@ 3 3 -197.712098085561024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1401 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9907
|
|||
|
|
|||
|
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 | 14 | | 0.973570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051556 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.132122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196102
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.5952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.6069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 63.3931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7599
|
|||
|
|
|||
|
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 | 15 | | 0.593394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.307152 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.707870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.121007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.5778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.3143 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.6857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5390
|
|||
|
|
|||
|
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 | 15 | | 0.818881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.132866 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.112301 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.468205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.108969
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.2545487048 6.9266226059
|
|||
|
2 1.2738367393 34.6628609331
|
|||
|
3 1.3090224974 35.6203141157
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.801757960046501
|
|||
|
@@ 3 2 -197.782469925554636
|
|||
|
@@ 3 3 -197.747284167445230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0198 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1586 % / 0.8216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0509
|
|||
|
|
|||
|
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 | 14 | | 0.986601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.052854 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.1480 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7910 % / 44.0610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1089
|
|||
|
|
|||
|
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 | 15 | | 0.717362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.234284 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.602027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.148523
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1743 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4555 % / 4.3702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4410
|
|||
|
|
|||
|
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 | 15 | | 0.944810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.044674 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.053154 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.168888 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.044155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195115
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043935
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7646396279 20.8069026959
|
|||
|
2 1.4076832151 38.3050088111
|
|||
|
3 1.5320451510 41.6890692311
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.291667036963986
|
|||
|
@@ 4 2 -197.648623449757764
|
|||
|
@@ 4 3 -197.524261513818033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1093 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0331
|
|||
|
|
|||
|
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 | 10 | | -0.021435 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007184 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.021435 |
|
|||
|
| 7 6 | 2 1 | 9 | | -0.007184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.921109 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.356624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199891
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.3050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6925 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1663
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.090520 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.090520 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.071836 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.071836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.336426 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.901681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032818
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.6891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4648 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5352 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.339048 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.339048 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.614291 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.614291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.034971 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.034971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024780
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7421780880 20.1956931061
|
|||
|
2 1.3352992485 36.3353408871
|
|||
|
3 1.4739196788 40.1073946755
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.314128576777819
|
|||
|
@@ 4 2 -197.721007416293020
|
|||
|
@@ 4 3 -197.582386985987370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0752 % / 99.4895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0661
|
|||
|
|
|||
|
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 | 10 | | -0.043450 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.014712 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.043450 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.014712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.936824 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.304940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013195
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.3353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.8251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0928 % / 94.0821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.139709 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.139709 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.095960 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.095960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.281752 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.904226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048270
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.1074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5896 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0671 % / 0.3433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.406367 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.406367 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.576792 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.576792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013737 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
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 0.7533306471 20.4991696767
|
|||
|
2 1.2964396620 35.2779177473
|
|||
|
3 1.2972208892 35.2991760215
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.302976017676968
|
|||
|
@@ 5 2 -197.759867002840082
|
|||
|
@@ 5 3 -197.759085775615659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1087 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.949401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.131935 |
|
|||
|
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.041214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.3733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.6267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2383
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 22 | | 0.158320 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.158320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.669157 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.669157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046361
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 20.6903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 79.3097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5108
|
|||
|
|
|||
|
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 | 22 | | -0.139744 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.139744 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.403329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.599717 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.599717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.090973
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178112
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
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 0.4871493664 13.2560085773
|
|||
|
2 0.8677325682 23.6122043042
|
|||
|
3 0.8709455836 23.6996349016
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.569157298406509
|
|||
|
@@ 5 2 -198.188574096647159
|
|||
|
@@ 5 3 -198.185361081213387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1059 % / 0.4049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9553
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.986275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016786 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5953 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0758 % / 99.3289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0774
|
|||
|
|
|||
|
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 | 22 | | -0.046424 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.046424 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.023653 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.023653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.697888 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.697888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0739 % / 98.9012 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1018
|
|||
|
|
|||
|
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 | 22 | | -0.051213 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.051213 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.048243 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.034726 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.021029 |
|
|||
|
| 7 3 | 1 1 | 15 | | 0.021029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696222 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020248
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198972
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.5279692129 14.3667731024
|
|||
|
2 1.1384490513 30.9787745387
|
|||
|
3 1.5010963598 40.8469097838
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.528337451958066
|
|||
|
@@ 6 2 -197.917857613512524
|
|||
|
@@ 6 3 -197.555210304984513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3294
|
|||
|
|
|||
|
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 | 5 | | 0.951226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076114 |
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.232281 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.060398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191547
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.6905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.3095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2678
|
|||
|
|
|||
|
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 | 15 | | 0.069605 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.233974 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.060745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.928744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051732
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8867 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3077
|
|||
|
|
|||
|
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 | 14 | | 0.829185 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.470854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.051608 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.085058 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.052415 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093709 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053776 |
|
|||
|
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.056218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045225
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.4892605560 13.3134569682
|
|||
|
2 1.0685696454 29.0772591755
|
|||
|
3 1.4448579114 39.3165837571
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.567046108819682
|
|||
|
@@ 6 2 -197.987737019445689
|
|||
|
@@ 6 3 -197.611448753381552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4778 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1447 % / 1.3775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0432
|
|||
|
|
|||
|
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 | 5 | | 0.984151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.088415 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.029740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198472
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.7696 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4372 % / 84.7932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3996
|
|||
|
|
|||
|
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 | 15 | | 0.149440 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.311094 |
|
|||
|
| 5 2 | 2 1 | 6 | | 0.080943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.888383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1514 % / 0.9452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4969
|
|||
|
|
|||
|
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 | 14 | | 0.829182 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.526100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.029952 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042838 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021143 |
|
|||
|
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.026408 |
|
|||
|
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.024662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198900
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020944
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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 0.5279692129 14.3667731024
|
|||
|
2 1.1384490513 30.9787745387
|
|||
|
3 1.5010963598 40.8469097838
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.528337451958066
|
|||
|
@@ 7 2 -197.917857613512524
|
|||
|
@@ 7 3 -197.555210304984513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3668 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3294
|
|||
|
|
|||
|
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 | 6 | | 0.951226 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076114 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.232281 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.060398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191547
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.6905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.3095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2678
|
|||
|
|
|||
|
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 | 16 | | 0.069605 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.233974 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.060745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.928744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051732
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.8469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8867 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3077
|
|||
|
|
|||
|
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 | 15 | | 0.829185 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.470854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.051608 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.085058 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.052415 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093709 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053776 |
|
|||
|
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.056218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045225
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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 0.4892605560 13.3134569682
|
|||
|
2 1.0685696454 29.0772591755
|
|||
|
3 1.4448579114 39.3165837571
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.567046108819682
|
|||
|
@@ 7 2 -197.987737019445689
|
|||
|
@@ 7 3 -197.611448753381552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4778 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1447 % / 1.3775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0432
|
|||
|
|
|||
|
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 | 6 | | 0.984151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.088415 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.029740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198472
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.7696 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4372 % / 84.7932 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3996
|
|||
|
|
|||
|
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 | 16 | | 0.149440 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.311094 |
|
|||
|
| 5 3 | 2 1 | 7 | | 0.080943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.888383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.3166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1514 % / 0.9452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4969
|
|||
|
|
|||
|
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 | 15 | | 0.829182 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.526100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.029952 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042838 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021143 |
|
|||
|
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.026408 |
|
|||
|
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.024662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198900
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020944
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8633689747 23.4934648863
|
|||
|
2 1.2964396621 35.2779177500
|
|||
|
3 1.3830981930 37.6360163286
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.192937690094880
|
|||
|
@@ 8 2 -197.759867002742055
|
|||
|
@@ 8 3 -197.673208471871902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1439 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0380
|
|||
|
|
|||
|
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 | 10 | | -0.022554 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.022554 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.012163 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.012163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699730 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007587
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.3733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.6267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2383
|
|||
|
|
|||
|
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 | 10 | | -0.158320 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.158320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.669157 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.669157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046361
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9714
|
|||
|
|
|||
|
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 | 10 | | -0.690846 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.690846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.039450 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.059462 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.059462 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.039450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033033
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8677325181 23.6122029428
|
|||
|
2 1.2087483336 32.8917153178
|
|||
|
3 1.3403809269 36.4736203906
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.188574146676530
|
|||
|
@@ 8 2 -197.847558331261610
|
|||
|
@@ 8 3 -197.715925737889449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0758 % / 99.3290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0774
|
|||
|
|
|||
|
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 | 10 | | -0.046423 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.046423 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.023654 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.023654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.697888 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.1173 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1052 % / 92.7775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2768
|
|||
|
|
|||
|
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 | 10 | | -0.176737 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.176737 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.063293 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.063293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663270 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.663270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.053356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1481 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2414 % / 0.6106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7880
|
|||
|
|
|||
|
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 | 10 | | 0.690272 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.690272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.028294 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.028294 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023150 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018460
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 24
|
|||
|
Number of t2 amplitudes : 1517
|
|||
|
Total number of amplitudes in ccsd : 1541
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.0563066648252288
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.0623185211428563
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.0620959800320122
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.0623695484801772
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.0623846240006003
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.0623746889941401
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.0623752280082215
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.0623753440885366
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.0623753569441874
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.0623753436692880
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -199.0623753310801192
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -199.0623753324549909
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.062375332455
|
|||
|
Final 2-norm of the CC vector function: 5.16893446D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6712747822
|
|||
|
|
|||
|
Total RSTAR energy: -199.0563066648
|
|||
|
|
|||
|
Total CC3 energy: -199.0623753325
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1541
|
|||
|
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= 1.093130
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6365105114 17.3203320790
|
|||
|
2 0.6551937998 17.8287302193
|
|||
|
3 1.0635675233 28.9411445102
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.425864821067876
|
|||
|
@@ 1 2 -198.407181532618552
|
|||
|
@@ 1 3 -197.998807809138953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0392
|
|||
|
|
|||
|
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 | 21 | | 0.025056 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.009854 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.025056 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.009854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659812 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659812 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.206393 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.206393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007839
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4036 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5964 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.110640 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.025191 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.025191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644818 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644818 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.230377 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.230377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.7502 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.2498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.867874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.352324 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.181041 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.181041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175214
|
|||
|
|
|||
|
Printed all double excitations greater than 0.096436
|
|||
|
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= 1.063568
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.637292 17.341595
|
|||
|
2 0.655901 17.847964
|
|||
|
3 1.063817 28.947929
|
|||
|
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= 1.063817
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.637286 17.341421
|
|||
|
2 0.655895 17.847807
|
|||
|
3 1.063816 28.947900
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.998559558207432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1541 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0393
|
|||
|
|
|||
|
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 | 21 | | 0.025104 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.009851 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.025104 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.009851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659657 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659657 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.206848 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.206848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8478 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.110725 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.025221 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.025221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644689 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644689 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.230718 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.230718 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023714
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.8399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.1601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.868388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.351865 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.180282 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.180282 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175317
|
|||
|
|
|||
|
Printed all double excitations greater than 0.096250
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.655895
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647057 17.607307
|
|||
|
2 0.664794 18.089970
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.664794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.646859 17.601927
|
|||
|
2 0.664615 18.085085
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.664615
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.646863 17.602032
|
|||
|
2 0.664618 18.085180
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.397757165097403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6020 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0398
|
|||
|
|
|||
|
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 | 21 | | 0.025459 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.009843 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.025459 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.009843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.657813 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.657813 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.212280 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.212280 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4354 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.5646 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.111862 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.025569 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.025569 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643129 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.643129 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.234734 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.234734 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023961
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198559
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.646863
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647254 17.612683
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.647254
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647246 17.612456
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.415129468851603
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1583 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0398
|
|||
|
|
|||
|
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 | 21 | | 0.025474 |
|
|||
|
| 6 6 | 2 1 | 22 | | 0.009843 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.025474 |
|
|||
|
| 7 7 | 2 1 | 24 | | -0.009843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.657760 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.657760 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.212425 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.212425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007956
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199842
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3058
|
|||
|
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= 1.473919
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0241674720 27.8690145769
|
|||
|
2 1.3901231579 37.8271753500
|
|||
|
3 1.4707120743 40.0201113169
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.038207860420442
|
|||
|
@@ 1 2 -197.672252174509083
|
|||
|
@@ 1 3 -197.591663258121855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6337 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1857 % / 1.1805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.979515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0873 % / 0.2884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.435602 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.435602 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.534037 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.534037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014383 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014383 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012841 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199624
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.0201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.3815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.412760 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.412760 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.572040 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.572040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013696 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.015095 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015095 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014939 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9981
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013490
|
|||
|
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= 1.470712
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.024167 27.869006
|
|||
|
2 1.390125 37.827222
|
|||
|
3 1.470714 40.020163
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.591661364843702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6337 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1857 % / 1.1805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.979515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198629
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0873 % / 0.2884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.435602 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.435602 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.534037 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.534037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014383 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014383 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012841 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199624
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.0202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.3815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.412760 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.412760 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.572040 |
|
|||
|
| 7 7 | 1 1 | 23 | | -0.572040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013696 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.015095 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015095 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014939 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9981
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013490
|
|||
|
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= 1.390125
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.024231 27.870756
|
|||
|
2 1.390178 37.828680
|
|||
|
|
|||
|
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.672196889017243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6362 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1855 % / 1.1783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.979529 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198632
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.8287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0872 % / 0.2881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.2934
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.435573 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.435573 |
|
|||
|
| 6 6 | 1 1 | 21 | | 0.534058 |
|
|||
|
| 7 7 | 1 1 | 23 | | 0.534058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014368 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014368 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012827 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199624
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012252
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.024231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.024488 27.877737
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.024488
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 1.024488 27.877738
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.037887297638576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1846 % / 1.1692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.979592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198642
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023270
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.344209
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3138077193 8.5391424175
|
|||
|
2 1.1972066480 32.5776500767
|
|||
|
3 1.3315463290 36.2332187520
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.748567613170565
|
|||
|
@@ 2 2 -197.865168684482882
|
|||
|
@@ 2 3 -197.730829003445649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5746
|
|||
|
|
|||
|
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 | 13 | | 0.969794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053355 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.7244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.2756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.049752 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.117645 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.089558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.339407 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.908363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033011
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0230 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1843
|
|||
|
|
|||
|
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 | 14 | | 0.938397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060981 |
|
|||
|
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.063502 |
|
|||
|
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.108089 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.072204 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098941 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.095812 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.118157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190812
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059923
|
|||
|
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= 1.331546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313817 8.539393
|
|||
|
2 1.197511 32.585940
|
|||
|
3 1.331563 36.233662
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.730812721214789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5755
|
|||
|
|
|||
|
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 | 13 | | 0.969804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053361 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.7315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.2685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.049790 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.117597 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.089970 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.339486 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.908291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1843
|
|||
|
|
|||
|
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 | 14 | | 0.938402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060986 |
|
|||
|
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.063482 |
|
|||
|
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.108068 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.072187 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.099176 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.095798 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.118111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190812
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059922
|
|||
|
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= 1.197511
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313924 8.542305
|
|||
|
2 1.200639 32.671058
|
|||
|
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= 1.200639
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313922 8.542251
|
|||
|
2 1.200567 32.669099
|
|||
|
|
|||
|
Converged root to diff. 0.000072 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.861807990333716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4623 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5867
|
|||
|
|
|||
|
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 | 13 | | 0.969921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053326 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.150852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042604
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.8037 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.1963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.050014 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.117118 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.094079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.340977 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.907292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197176
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.313922
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314557 8.559545
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.314557
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314557 8.559535
|
|||
|
|
|||
|
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 -198.747818187819519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6472
|
|||
|
|
|||
|
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 | 13 | | 0.970541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053147 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.147918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042073
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.309022
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2539495214 6.9103179971
|
|||
|
2 1.1595686077 31.5534669018
|
|||
|
3 1.3004884940 35.3880920718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -198.808425811041133
|
|||
|
@@ 2 2 -197.902806724760296
|
|||
|
@@ 2 3 -197.761886838419855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1669 % / 0.9584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3736
|
|||
|
|
|||
|
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 | 13 | | 0.985615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031566 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.6943 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5779 % / 92.7278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2457
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.105424 |
|
|||
|
| 1 2 | 3 1 | 7 | | -0.057752 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.059642 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.150681 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.112711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.282966 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.903113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047725
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2471 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4215 % / 2.3314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9435
|
|||
|
|
|||
|
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 | 14 | | 0.955956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.038594 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.038081 |
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.069430 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.042908 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041625 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.045362 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197228
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033184
|
|||
|
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= 1.300488
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.253952 6.910396
|
|||
|
2 1.159776 31.559109
|
|||
|
3 1.300500 35.388398
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.761875588031188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1669 % / 0.9582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3745
|
|||
|
|
|||
|
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 | 13 | | 0.985617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031565 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.7050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5780 % / 92.7170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.105468 |
|
|||
|
| 1 2 | 3 1 | 7 | | -0.057764 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.059627 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.150629 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.113177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.283027 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.903031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047770
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4214 % / 2.3309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9442
|
|||
|
|
|||
|
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 | 14 | | 0.955965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.038593 |
|
|||
|
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.038072 |
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.069382 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.042982 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041619 |
|
|||
|
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.045360 |
|
|||
|
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197229
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033180
|
|||
|
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= 1.159776
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254044 6.912879
|
|||
|
2 1.163060 31.648467
|
|||
|
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= 1.163060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254044 6.912883
|
|||
|
2 1.162989 31.646533
|
|||
|
|
|||
|
Converged root to diff. 0.000071 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.899386605498961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8798 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1666 % / 0.9536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3954
|
|||
|
|
|||
|
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 | 13 | | 0.985653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031505 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198877
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.8794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5754 % / 92.5452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 6 | | 0.105969 |
|
|||
|
| 1 2 | 3 1 | 7 | | -0.057768 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.059929 |
|
|||
|
| 5 6 | 1 1 | 13 | | 0.149580 |
|
|||
|
| 5 6 | 2 1 | 14 | | 0.120710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.285701 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.901161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194032
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.254044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254567 6.927134
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.254567
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254568 6.927135
|
|||
|
|
|||
|
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 -198.807807802998269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9047 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1652 % / 0.9301 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5025
|
|||
|
|
|||
|
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 | 13 | | 0.985834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031207 |
|
|||
|
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.059265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020932
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.344209
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3138077193 8.5391424175
|
|||
|
2 1.1972066480 32.5776500767
|
|||
|
3 1.3315463290 36.2332187520
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.748567613170565
|
|||
|
@@ 3 2 -197.865168684482882
|
|||
|
@@ 3 3 -197.730829003445649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5746
|
|||
|
|
|||
|
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 | 14 | | 0.969794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053355 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.7244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.2756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.049752 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.117645 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.089558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.339407 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.908363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033011
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0230 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1843
|
|||
|
|
|||
|
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 | 15 | | 0.938397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.072204 |
|
|||
|
| 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.060981 |
|
|||
|
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.108089 |
|
|||
|
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.063502 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.095812 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098941 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.118157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190812
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059923
|
|||
|
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= 1.331546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313817 8.539393
|
|||
|
2 1.197511 32.585940
|
|||
|
3 1.331563 36.233662
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.730812721214789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5755
|
|||
|
|
|||
|
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 | 14 | | 0.969804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053361 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.5859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.7315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.2685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.049790 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.117597 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.089970 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.339486 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.908291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.2337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1843
|
|||
|
|
|||
|
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 | 15 | | 0.938402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.072187 |
|
|||
|
| 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.060986 |
|
|||
|
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.108068 |
|
|||
|
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.063482 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.095798 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.099176 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.118111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190812
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059922
|
|||
|
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= 1.197511
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313924 8.542305
|
|||
|
2 1.200639 32.671058
|
|||
|
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= 1.200639
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313922 8.542251
|
|||
|
2 1.200567 32.669099
|
|||
|
|
|||
|
Converged root to diff. 0.000072 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.861807990333716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4623 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5867
|
|||
|
|
|||
|
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 | 14 | | 0.969921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053326 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.150852 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042604
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.8037 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.1963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.050014 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.117118 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.094079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.340977 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.907292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197176
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.313922
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314557 8.559545
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.314557
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314557 8.559535
|
|||
|
|
|||
|
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 -198.747818187819519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6472
|
|||
|
|
|||
|
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 | 14 | | 0.970541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053147 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.147918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042073
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.309022
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2539495214 6.9103179971
|
|||
|
2 1.1595686077 31.5534669018
|
|||
|
3 1.3004884940 35.3880920718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -198.808425811041161
|
|||
|
@@ 3 2 -197.902806724760296
|
|||
|
@@ 3 3 -197.761886838419855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8747 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1669 % / 0.9584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3736
|
|||
|
|
|||
|
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 | 14 | | 0.985615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060803 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.6943 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5779 % / 92.7278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2457
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.105424 |
|
|||
|
| 1 3 | 3 1 | 8 | | -0.057752 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.059642 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.150681 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.112711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.282966 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.903113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047725
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2471 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4215 % / 2.3314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9435
|
|||
|
|
|||
|
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 | 15 | | 0.955956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.069430 |
|
|||
|
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.038081 |
|
|||
|
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.038594 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041625 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.045362 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.042908 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197228
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033184
|
|||
|
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= 1.300488
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.253952 6.910396
|
|||
|
2 1.159776 31.559109
|
|||
|
3 1.300500 35.388398
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.761875588031188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1669 % / 0.9582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3745
|
|||
|
|
|||
|
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 | 14 | | 0.985617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060789 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031565 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.7050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5780 % / 92.7170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.105468 |
|
|||
|
| 1 3 | 3 1 | 8 | | -0.057764 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.059627 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.150629 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.113177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.283027 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.903031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047770
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4214 % / 2.3309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9442
|
|||
|
|
|||
|
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 | 15 | | 0.955965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.069382 |
|
|||
|
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.038072 |
|
|||
|
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.038593 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041619 |
|
|||
|
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.045360 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.042982 |
|
|||
|
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197229
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033180
|
|||
|
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= 1.159776
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254044 6.912879
|
|||
|
2 1.163060 31.648467
|
|||
|
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= 1.163060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254044 6.912883
|
|||
|
2 1.162989 31.646533
|
|||
|
|
|||
|
Converged root to diff. 0.000071 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.899386605498961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8798 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1666 % / 0.9536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3954
|
|||
|
|
|||
|
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 | 14 | | 0.985653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060539 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198877
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.8794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5754 % / 92.5452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 7 | | 0.105969 |
|
|||
|
| 1 3 | 3 1 | 8 | | -0.057768 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.059929 |
|
|||
|
| 5 7 | 1 1 | 14 | | 0.149580 |
|
|||
|
| 5 7 | 2 1 | 15 | | 0.120710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.285701 |
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.901161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194032
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.254044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254567 6.927134
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.254567
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.254568 6.927135
|
|||
|
|
|||
|
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 -198.807807802998269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9047 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1652 % / 0.9301 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5025
|
|||
|
|
|||
|
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 | 14 | | 0.985834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.059265 |
|
|||
|
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020932
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
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= 1.532045
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6234639208 16.9653162908
|
|||
|
2 1.2053520497 32.7992977331
|
|||
|
3 1.5292297901 41.6124593629
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.438911411622826
|
|||
|
@@ 4 2 -197.857023282736890
|
|||
|
@@ 4 3 -197.533145542387103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0757 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0275
|
|||
|
|
|||
|
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 | 10 | | -0.017559 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007048 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.017559 |
|
|||
|
| 7 6 | 2 1 | 9 | | -0.007048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.946860 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283271 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.7993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.038135 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.038135 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.017506 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.017506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.278463 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.943464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012160
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.6125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3637 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.349643 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.349643 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.607908 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.607908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038464 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.038464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198357
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025583
|
|||
|
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= 1.529230
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.623558 16.967868
|
|||
|
2 1.205507 32.803515
|
|||
|
3 1.529231 41.612497
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.533144176349225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0757 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0275
|
|||
|
|
|||
|
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 | 10 | | -0.017558 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007049 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.017558 |
|
|||
|
| 7 6 | 2 1 | 9 | | -0.007049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.946833 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3699 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6301 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.038147 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.038147 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.017511 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.017511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.278548 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.943432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 41.6125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3637 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.349643 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.349643 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.607908 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.607908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038464 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.038464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198357
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025583
|
|||
|
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= 1.205507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.633442 17.236842
|
|||
|
2 1.221733 33.245033
|
|||
|
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= 1.221733
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.632985 17.224399
|
|||
|
2 1.220989 33.224788
|
|||
|
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= 1.220989
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.633006 17.224973
|
|||
|
2 1.221023 33.225721
|
|||
|
|
|||
|
Converged root to diff. -0.000034 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.841352504144822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0778 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0279
|
|||
|
|
|||
|
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 | 10 | | -0.017822 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007042 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.017822 |
|
|||
|
| 7 6 | 2 1 | 9 | | -0.007042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.944108 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.291992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005577
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.2257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4216 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0651
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.040448 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.040448 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.019566 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.019566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.286299 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.940103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012986
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199578
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.633006
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647555 17.620873
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.647555
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647238 17.612254
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.647238
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647245 17.612443
|
|||
|
|
|||
|
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 -198.415129949575430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0284
|
|||
|
|
|||
|
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 | 10 | | -0.018204 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.007037 |
|
|||
|
| 7 6 | 1 1 | 8 | | -0.018204 |
|
|||
|
| 7 6 | 2 1 | 9 | | -0.007037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.940280 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.303692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005686
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199919
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
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= 1.473920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5930256748 16.1370494836
|
|||
|
2 1.1388146049 30.9887217579
|
|||
|
3 1.4707121687 40.0201138840
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.469349657646376
|
|||
|
@@ 4 2 -197.923560727552598
|
|||
|
@@ 4 3 -197.591663163781874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0752 % / 99.6363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0538
|
|||
|
|
|||
|
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 | 10 | | -0.034620 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.014298 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.034620 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.014298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963379 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.213605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1155 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0906 % / 98.7939 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1062
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.067793 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.067793 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.025558 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.025558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.208718 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.957584 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.0201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.3815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.412762 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.412762 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.572038 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.572038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.015096 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.015096 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014939 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013490
|
|||
|
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= 1.470712
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.593144 16.140256
|
|||
|
2 1.138980 30.993209
|
|||
|
3 1.470714 40.020165
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.591661270272937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0752 % / 99.6363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0538
|
|||
|
|
|||
|
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 | 10 | | -0.034621 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.014299 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.034621 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.014299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963351 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.213728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.9932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0906 % / 98.7934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1062
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.067810 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.067810 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.025571 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.025571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.208834 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.957550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.0202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.3815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.412762 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.412762 |
|
|||
|
| 6 7 | 1 1 | 10 | | 0.572038 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.572038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.015096 |
|
|||
|
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.015096 |
|
|||
|
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014939 |
|
|||
|
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199545
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013490
|
|||
|
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= 1.138980
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.604279 16.443272
|
|||
|
2 1.154630 31.419091
|
|||
|
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= 1.154630
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.603797 16.430163
|
|||
|
2 1.153955 31.400701
|
|||
|
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= 1.153955
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.603818 16.430730
|
|||
|
2 1.153983 31.401488
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.908391855992562
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2980 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0752 % / 99.6268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0547
|
|||
|
|
|||
|
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 | 10 | | -0.035264 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.014299 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.035264 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.014299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.960712 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.224502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.4015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2562 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0905 % / 98.6532 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.071494 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.071494 |
|
|||
|
| 6 7 | 1 1 | 10 | | -0.028926 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.028926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.218595 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.953963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198740
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.603818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.618725 16.836376
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.618725
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.618369 16.826672
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.618369
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.618377 16.826905
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.443997950280590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0752 % / 99.6140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0558
|
|||
|
|
|||
|
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 | 10 | | -0.036111 |
|
|||
|
| 6 7 | 2 1 | 11 | | -0.014303 |
|
|||
|
| 7 6 | 1 1 | 8 | | 0.036111 |
|
|||
|
| 7 6 | 2 1 | 9 | | 0.014303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.957225 |
|
|||
|
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.238001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011150
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199689
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1468
|
|||
|
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= 1.297221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7433475844 20.2275167200
|
|||
|
2 1.0835750429 29.4855768133
|
|||
|
3 1.1250933499 30.6153474160
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.319027748080003
|
|||
|
@@ 5 2 -197.978800289531193
|
|||
|
@@ 5 3 -197.937281982561075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6578 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.950087 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143538 |
|
|||
|
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195610
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4856 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4153 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0646
|
|||
|
|
|||
|
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 | 22 | | 0.040099 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.040099 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.019624 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.019624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.694198 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.694198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012888
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.7997 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.2003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2701
|
|||
|
|
|||
|
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 | 22 | | -0.060000 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.060000 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.241338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.660392 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.660392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052153
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193081
|
|||
|
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= 1.125093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.743966 20.244335
|
|||
|
2 1.092986 29.741661
|
|||
|
3 1.133218 30.836435
|
|||
|
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= 1.133218
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.743938 20.243594
|
|||
|
2 1.092563 29.730146
|
|||
|
3 1.132853 30.826504
|
|||
|
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= 1.132853
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.743940 20.243627
|
|||
|
2 1.092582 29.730665
|
|||
|
3 1.132870 30.826952
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.929505656390234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6722 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.950033 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143232 |
|
|||
|
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4506 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0673
|
|||
|
|
|||
|
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 | 22 | | 0.042004 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.042004 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.020129 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.020129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.693782 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.693782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.0549 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.9451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2755
|
|||
|
|
|||
|
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 | 22 | | -0.061851 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.061851 |
|
|||
|
| 5 1 | 1 1 | 1 | | 0.245626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.659163 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.659163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.053122
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192816
|
|||
|
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= 1.092582
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744077 20.247363
|
|||
|
2 1.094662 29.787255
|
|||
|
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= 1.094662
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744070 20.247178
|
|||
|
2 1.094555 29.784360
|
|||
|
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= 1.094555
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.744070 20.247187
|
|||
|
2 1.094561 29.784509
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.967814749157498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7029
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.950023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143186 |
|
|||
|
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195626
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0678
|
|||
|
|
|||
|
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 | 22 | | 0.042358 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.042358 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.020231 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.020231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.693692 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.693692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013527
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199542
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.744070
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.745157 20.276757
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.745157
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.745154 20.276676
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.317221194624864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7014 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7184
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.949933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.142591 |
|
|||
|
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195654
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041466
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2911
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.870946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4861068867 13.2276412607
|
|||
|
2 0.7654139496 20.8279730612
|
|||
|
3 0.7692643910 20.9327489014
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.576268445771518
|
|||
|
@@ 5 2 -198.296961382892874
|
|||
|
@@ 5 3 -198.293110941498014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4575 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1085 % / 0.4340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5395
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.986051 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017494 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017064 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199457
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0776 % / 99.5024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0649
|
|||
|
|
|||
|
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 | 22 | | -0.037477 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.037477 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.021432 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.021432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698103 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012962
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0760 % / 99.1284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0896
|
|||
|
|
|||
|
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 | 22 | | -0.040336 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.040336 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.035306 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.046179 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.019912 |
|
|||
|
| 7 3 | 1 1 | 15 | | 0.019912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696669 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017839
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199203
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.769264
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486211 13.230477
|
|||
|
2 0.767115 20.874250
|
|||
|
3 0.770951 20.978650
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.770951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486210 13.230439
|
|||
|
2 0.767087 20.873499
|
|||
|
3 0.770924 20.977906
|
|||
|
|
|||
|
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.291451462465602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4580 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1084 % / 0.4336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5464
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.986057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017484 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199457
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4223 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0775 % / 99.5002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0651
|
|||
|
|
|||
|
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 | 22 | | -0.037606 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.037606 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.021472 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.021472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698100 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0759 % / 99.1272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0896
|
|||
|
|
|||
|
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 | 22 | | -0.040472 |
|
|||
|
| 3 7 | 1 1 | 24 | | -0.040472 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.035468 |
|
|||
|
| 5 1 | 1 2 | 7 | | -0.045928 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.019947 |
|
|||
|
| 7 3 | 1 1 | 15 | | 0.019947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696670 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017854
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199201
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.767087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486213 13.230525
|
|||
|
2 0.767150 20.875219
|
|||
|
|
|||
|
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.295225111576798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4580 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1084 % / 0.4336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5464
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.986057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017484 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199457
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4223 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0775 % / 99.5002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0651
|
|||
|
|
|||
|
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 | 22 | | -0.037606 |
|
|||
|
| 3 7 | 1 1 | 24 | | 0.037606 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.021472 |
|
|||
|
| 7 3 | 1 1 | 15 | | -0.021472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698100 |
|
|||
|
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199577
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.486213
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486481 13.237813
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.486481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486480 13.237807
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.575894846132400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4594 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1083 % / 0.4323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.986069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017450 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016968 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199459
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014705
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.501096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5211213674 14.1804337494
|
|||
|
2 1.0130571059 27.5666861340
|
|||
|
3 1.4930326907 40.6274861851
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.541253965016551
|
|||
|
@@ 6 2 -198.049318226601628
|
|||
|
@@ 6 3 -197.569342641740491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.0360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.9640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7126
|
|||
|
|
|||
|
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 | 5 | | 0.931623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080578 |
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.296188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.1419 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.8581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2977
|
|||
|
|
|||
|
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 | 15 | | 0.058371 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.271713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0014
|
|||
|
|
|||
|
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 | 14 | | 0.809410 |
|
|||
|
| 1 6 | 2 1 | 15 | | -0.250757 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.424670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066760 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.121804 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.168437 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.081767 |
|
|||
|
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.068170 |
|
|||
|
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.090361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063219
|
|||
|
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= 1.493033
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.521135 14.180808
|
|||
|
2 1.013279 27.572733
|
|||
|
3 1.493056 40.628124
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.569319215568981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.0444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.9556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7137
|
|||
|
|
|||
|
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 | 5 | | 0.931667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080580 |
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.296050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187664
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.1397 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.8603 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2977
|
|||
|
|
|||
|
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 | 15 | | 0.058389 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.271663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057060
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0020
|
|||
|
|
|||
|
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 | 14 | | 0.809437 |
|
|||
|
| 1 6 | 2 1 | 15 | | -0.250769 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.424654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066740 |
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.121775 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.168403 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.081750 |
|
|||
|
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.068163 |
|
|||
|
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.090345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063207
|
|||
|
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= 1.013279
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.521917 14.202081
|
|||
|
2 1.025124 27.895051
|
|||
|
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= 1.025124
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.521898 14.201570
|
|||
|
2 1.024862 27.887907
|
|||
|
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= 1.024862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.521898 14.201579
|
|||
|
2 1.024868 27.888068
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.037507664117129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.4832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.5168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7718
|
|||
|
|
|||
|
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 | 5 | | 0.934032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080291 |
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.289071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2954
|
|||
|
|
|||
|
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 | 15 | | 0.059227 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.268873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191808
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.521898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522617 14.221129
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.522617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522616 14.221105
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -198.539759323387898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8221
|
|||
|
|
|||
|
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 | 5 | | 0.935973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080010 |
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.283223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066800
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.444858
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4860698983 13.2266347550
|
|||
|
2 0.9368504442 25.4929973853
|
|||
|
3 1.4395916836 39.1732824079
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.576305434176362
|
|||
|
@@ 6 2 -198.125524888221548
|
|||
|
@@ 6 3 -197.622783648854096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1455 % / 2.0185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7239
|
|||
|
|
|||
|
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 | 5 | | 0.980611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.116936 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.6047 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3239 % / 83.0714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4300
|
|||
|
|
|||
|
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 | 15 | | 0.120630 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.362319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.886019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183734
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.1733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1871 % / 1.3049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1256
|
|||
|
|
|||
|
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 | 14 | | 0.827386 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.523023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.039406 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.052745 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.030403 |
|
|||
|
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.029948 |
|
|||
|
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.028438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024429
|
|||
|
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= 1.439592
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486073 13.226719
|
|||
|
2 0.937007 25.497255
|
|||
|
3 1.439594 39.173358
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.622780886718033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1455 % / 2.0175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7255
|
|||
|
|
|||
|
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 | 5 | | 0.980616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.116893 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197825
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.6034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3241 % / 83.0724 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4300
|
|||
|
|
|||
|
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 | 15 | | 0.120657 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.362282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.886017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.1734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1871 % / 1.3049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1255
|
|||
|
|
|||
|
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 | 14 | | 0.827386 |
|
|||
|
| 5 2 | 2 1 | 6 | | -0.523024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.039405 |
|
|||
|
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.052745 |
|
|||
|
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.030404 |
|
|||
|
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.029948 |
|
|||
|
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.028437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024429
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.937007
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486546 13.239602
|
|||
|
2 0.950186 25.855872
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.950186
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486541 13.239447
|
|||
|
2 0.949878 25.847504
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.949878
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486541 13.239447
|
|||
|
2 0.949885 25.847696
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.112489947983534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1454 % / 1.9309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8677
|
|||
|
|
|||
|
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 | 5 | | 0.981102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.113408 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.4895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3407 % / 83.1697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4281
|
|||
|
|
|||
|
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 | 15 | | 0.123180 |
|
|||
|
| 5 2 | 1 1 | 5 | | 0.358864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.885581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078713
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183859
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.486541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486932 13.250095
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.486932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486932 13.250100
|
|||
|
|
|||
|
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 -198.575443086197936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1453 % / 1.8695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9737
|
|||
|
|
|||
|
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 | 5 | | 0.981448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.110875 |
|
|||
|
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028389
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1368
|
|||
|
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= 1.501096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5211213674 14.1804337494
|
|||
|
2 1.0130571059 27.5666861340
|
|||
|
3 1.4930326907 40.6274861851
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.541253965016551
|
|||
|
@@ 7 2 -198.049318226601628
|
|||
|
@@ 7 3 -197.569342641740491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.0360 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.9640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7126
|
|||
|
|
|||
|
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 | 6 | | 0.931623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080578 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.296188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.1419 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.8581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2977
|
|||
|
|
|||
|
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 | 16 | | 0.058371 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.271713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0085 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9915 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0014
|
|||
|
|
|||
|
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 | 15 | | 0.809410 |
|
|||
|
| 1 7 | 2 1 | 16 | | -0.250757 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.424670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066760 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.121804 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.168437 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.081767 |
|
|||
|
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.068170 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.090361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189746
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063219
|
|||
|
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= 1.493033
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.521135 14.180808
|
|||
|
2 1.013279 27.572733
|
|||
|
3 1.493056 40.628124
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.569319215568981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.0444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.9556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7137
|
|||
|
|
|||
|
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 | 6 | | 0.931667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080580 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.296050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187664
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.1397 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.8603 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2977
|
|||
|
|
|||
|
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 | 16 | | 0.058389 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.271663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926870 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057060
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.6281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0020
|
|||
|
|
|||
|
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 | 15 | | 0.809437 |
|
|||
|
| 1 7 | 2 1 | 16 | | -0.250769 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.424654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066740 |
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.121775 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.168403 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.081750 |
|
|||
|
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.068163 |
|
|||
|
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.090345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063207
|
|||
|
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= 1.013279
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.521917 14.202081
|
|||
|
2 1.025124 27.895051
|
|||
|
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= 1.025124
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.521898 14.201570
|
|||
|
2 1.024862 27.887907
|
|||
|
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= 1.024862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.521898 14.201579
|
|||
|
2 1.024868 27.888068
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.037507664117129
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.4832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.5168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7718
|
|||
|
|
|||
|
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 | 6 | | 0.934032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080291 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.289071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188131
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2954
|
|||
|
|
|||
|
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 | 16 | | 0.059227 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.268873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056655
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191808
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.521898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522617 14.221129
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.522617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522616 14.221105
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -198.539759323387898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8221
|
|||
|
|
|||
|
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 | 6 | | 0.935973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080010 |
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.283223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188515
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066800
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2717
|
|||
|
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= 1.444858
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4860698983 13.2266347550
|
|||
|
2 0.9368504442 25.4929973853
|
|||
|
3 1.4395916836 39.1732824079
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.576305434176362
|
|||
|
@@ 7 2 -198.125524888221577
|
|||
|
@@ 7 3 -197.622783648854096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1455 % / 2.0185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7239
|
|||
|
|
|||
|
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 | 6 | | 0.980611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.116936 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.6047 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3239 % / 83.0714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4300
|
|||
|
|
|||
|
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 | 16 | | 0.120630 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.362319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.886019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183734
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.1733 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1871 % / 1.3049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1256
|
|||
|
|
|||
|
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 | 15 | | 0.827386 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.523023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.039406 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.052745 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.030403 |
|
|||
|
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.029948 |
|
|||
|
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.028438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024429
|
|||
|
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= 1.439592
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486073 13.226719
|
|||
|
2 0.937007 25.497255
|
|||
|
3 1.439594 39.173358
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.622780886718033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1455 % / 2.0175 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7255
|
|||
|
|
|||
|
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 | 6 | | 0.980616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.116893 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197825
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.6034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3241 % / 83.0724 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4300
|
|||
|
|
|||
|
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 | 16 | | 0.120657 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.362282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.886017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.1734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5080 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1871 % / 1.3049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1255
|
|||
|
|
|||
|
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 | 15 | | 0.827386 |
|
|||
|
| 5 3 | 2 1 | 7 | | -0.523024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.039405 |
|
|||
|
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.052745 |
|
|||
|
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.030404 |
|
|||
|
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.029948 |
|
|||
|
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.028437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024429
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.937007
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486546 13.239602
|
|||
|
2 0.950186 25.855872
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.950186
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486541 13.239447
|
|||
|
2 0.949878 25.847504
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.949878
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486541 13.239447
|
|||
|
2 0.949885 25.847696
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.112489947983534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1454 % / 1.9309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8677
|
|||
|
|
|||
|
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 | 6 | | 0.981102 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.113408 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197913
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.4895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3407 % / 83.1697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4281
|
|||
|
|
|||
|
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 | 16 | | 0.123180 |
|
|||
|
| 5 3 | 1 1 | 6 | | 0.358864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.885581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078713
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183859
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.486541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486932 13.250095
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.486932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.486932 13.250100
|
|||
|
|
|||
|
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 -198.575443086197936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1453 % / 1.8695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9737
|
|||
|
|
|||
|
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 | 6 | | 0.981448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.110875 |
|
|||
|
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028389
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1272
|
|||
|
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= 1.383098
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7508084951 20.4305384272
|
|||
|
2 1.0785071684 29.3476729324
|
|||
|
3 1.3819512782 37.6048071908
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.311566837395645
|
|||
|
@@ 8 2 -197.983868164058578
|
|||
|
@@ 8 3 -197.680424054244952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0983 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0314
|
|||
|
|
|||
|
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 | 10 | | -0.017854 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.017854 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.010775 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.010775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699465 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006270
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.3477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3972 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0632
|
|||
|
|
|||
|
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 | 10 | | -0.039097 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.039097 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.019355 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.019355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.694423 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.694423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8269 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5240
|
|||
|
|
|||
|
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 | 10 | | -0.688334 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.688334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.046187 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068051 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068051 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.046187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196801
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035627
|
|||
|
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= 1.381951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.750832 20.431188
|
|||
|
2 1.078577 29.349565
|
|||
|
3 1.381951 37.604786
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.680424826039228
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0983 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0314
|
|||
|
|
|||
|
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 | 10 | | -0.017855 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.017855 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.010775 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.010775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699465 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006271
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.3496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3972 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0632
|
|||
|
|
|||
|
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 | 10 | | -0.039097 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.039097 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.019355 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.019355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.694423 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.694423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.6048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8269 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5240
|
|||
|
|
|||
|
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 | 10 | | -0.688334 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.688334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.046187 |
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068051 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068051 |
|
|||
|
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.046187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196801
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035627
|
|||
|
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= 1.078577
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756791 20.593339
|
|||
|
2 1.095374 29.806639
|
|||
|
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= 1.095374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756479 20.584833
|
|||
|
2 1.094519 29.783377
|
|||
|
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= 1.094519
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756495 20.585267
|
|||
|
2 1.094563 29.784568
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -197.967812581763184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1006 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0317
|
|||
|
|
|||
|
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 | 10 | | -0.018128 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.018128 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.010845 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.010845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699476 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4580 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5420 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0678
|
|||
|
|
|||
|
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 | 10 | | -0.042394 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.042394 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.020223 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.020223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.693697 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.693697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013535
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199541
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.756495
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.762432 20.746835
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.762432
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.762334 20.744158
|
|||
|
|
|||
|
Converged root to diff. 0.000098 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.300041523736127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1029 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8971 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0321
|
|||
|
|
|||
|
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 | 10 | | -0.018396 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.018396 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.010922 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.010922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699486 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699486 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006417
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199897
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2533
|
|||
|
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= 1.340381
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7567010295 20.5908824453
|
|||
|
2 0.9866892969 26.8491815529
|
|||
|
3 1.3389180944 36.4338146920
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.305674302974978
|
|||
|
@@ 8 2 -198.075686035588632
|
|||
|
@@ 8 3 -197.723457238068988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0779 % / 99.5167 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.036621 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.036621 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.021233 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.021233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698125 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0917 % / 98.8655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.061247 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.061247 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.034000 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.034000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.692216 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.692216 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2997 % / 0.7065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9189
|
|||
|
|
|||
|
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 | 10 | | 0.688499 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.688499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.032217 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.032217 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026666 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020062
|
|||
|
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= 1.338918
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.756731 20.591685
|
|||
|
2 0.986779 26.851609
|
|||
|
3 1.338917 36.433777
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.723458614314524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4054 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0779 % / 99.5167 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.036624 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.036624 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.021232 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.021232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698125 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0917 % / 98.8655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 10 | | -0.061247 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.061247 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.034000 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.034000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.692216 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.692216 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2997 % / 0.7065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9189
|
|||
|
|
|||
|
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 | 10 | | 0.688499 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.688499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.032217 |
|
|||
|
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.032217 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026666 |
|
|||
|
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020062
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.986779
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.763400 20.773169
|
|||
|
2 1.006368 27.384662
|
|||
|
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= 1.006368
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.763050 20.763656
|
|||
|
2 1.005379 27.357767
|
|||
|
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= 1.005379
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.763068 20.764134
|
|||
|
2 1.005429 27.359115
|
|||
|
|
|||
|
Converged root to diff. -0.000050 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.056946309645241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4160 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0776 % / 99.5063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0646
|
|||
|
|
|||
|
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 | 10 | | -0.037244 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.037244 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.021380 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.021380 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698110 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012900
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2022 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0920 % / 98.7057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1103
|
|||
|
|
|||
|
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 | 10 | | -0.066560 |
|
|||
|
| 3 6 | 1 1 | 8 | | 0.066560 |
|
|||
|
| 6 3 | 1 1 | 5 | | -0.035644 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.035644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.691062 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.691062 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021929
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198794
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.763068
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.767218 20.877068
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.767218
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.767150 20.875222
|
|||
|
|
|||
|
Converged root to diff. 0.000068 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.295225009559260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0775 % / 99.4997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0652
|
|||
|
|
|||
|
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 | 10 | | -0.037630 |
|
|||
|
| 3 6 | 1 1 | 8 | | -0.037630 |
|
|||
|
| 6 3 | 1 1 | 5 | | 0.021481 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.021481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698100 |
|
|||
|
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199577
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6712747822
|
|||
|
Total MP2 energy: -199.0484527541
|
|||
|
Total CC2 energy: -199.0511889156
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 1.1351842 | 30.88993 | 249144.134 | 94.79 |
|
|||
|
| ^1Ag | 2 | 1.5487145 | 42.14267 | 339903.542 | 97.92 |
|
|||
|
| ^1Ag | 3 | 1.6028378 | 43.61544 | 351782.239 | 93.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.0349512 | 28.16245 | 227145.528 | 99.08 |
|
|||
|
| ^3Ag | 2 | 1.4001883 | 38.10106 | 307305.805 | 99.79 |
|
|||
|
| ^3Ag | 3 | 1.4802905 | 40.28075 | 324886.210 | 99.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3178649 | 8.64954 | 69763.289 | 97.25 |
|
|||
|
| ^1B3u | 2 | 1.3375894 | 36.39766 | 293566.932 | 95.80 |
|
|||
|
| ^1B3u | 3 | 1.6799530 | 45.71385 | 368707.057 | 97.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2574392 | 7.00528 | 56501.366 | 99.18 |
|
|||
|
| ^3B3u | 2 | 1.3092585 | 35.62674 | 287349.020 | 98.64 |
|
|||
|
| ^3B3u | 3 | 1.6547369 | 45.02768 | 363172.773 | 99.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3178649 | 8.64954 | 69763.289 | 97.25 |
|
|||
|
| ^1B2u | 2 | 1.3375894 | 36.39766 | 293566.932 | 95.80 |
|
|||
|
| ^1B2u | 3 | 1.6799530 | 45.71385 | 368707.057 | 97.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2574392 | 7.00528 | 56501.366 | 99.18 |
|
|||
|
| ^3B2u | 2 | 1.3092585 | 35.62674 | 287349.020 | 98.64 |
|
|||
|
| ^3B2u | 3 | 1.6547369 | 45.02768 | 363172.773 | 99.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.5359756 | 41.79602 | 337107.665 | 98.54 |
|
|||
|
| ^1B1g | 2 | 1.5487147 | 42.14267 | 339903.578 | 97.50 |
|
|||
|
| ^1B1g | 3 | 1.6250037 | 44.21860 | 356647.077 | 94.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.4802922 | 40.28080 | 324886.578 | 99.68 |
|
|||
|
| ^3B1g | 2 | 1.5359546 | 41.79545 | 337103.066 | 99.31 |
|
|||
|
| ^3B1g | 3 | 1.6147214 | 43.93881 | 354390.388 | 97.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.7565279 | 20.58617 | 166038.690 | 97.34 |
|
|||
|
| ^1B1u | 2 | 1.3871276 | 37.74566 | 304439.327 | 97.16 |
|
|||
|
| ^1B1u | 3 | 1.4579813 | 39.67369 | 319989.915 | 94.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4943364 | 13.45158 | 108494.309 | 99.57 |
|
|||
|
| ^3B1u | 2 | 1.2700685 | 34.56032 | 278747.807 | 99.35 |
|
|||
|
| ^3B1u | 3 | 1.3389034 | 36.43342 | 293855.337 | 99.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5438805 | 14.79974 | 119367.965 | 96.05 |
|
|||
|
| ^1B2g | 2 | 1.5102674 | 41.09647 | 331465.387 | 97.74 |
|
|||
|
| ^1B2g | 3 | 1.5890537 | 43.24035 | 348756.974 | 92.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4962089 | 13.50253 | 108905.269 | 99.00 |
|
|||
|
| ^3B2g | 2 | 1.4552706 | 39.59993 | 319394.966 | 99.37 |
|
|||
|
| ^3B2g | 3 | 1.5808676 | 43.01760 | 346960.329 | 97.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5438805 | 14.79974 | 119367.965 | 96.05 |
|
|||
|
| ^1B3g | 2 | 1.5102674 | 41.09647 | 331465.387 | 97.74 |
|
|||
|
| ^1B3g | 3 | 1.5890537 | 43.24035 | 348756.974 | 92.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4962089 | 13.50253 | 108905.269 | 99.00 |
|
|||
|
| ^3B3g | 2 | 1.4552706 | 39.59993 | 319394.966 | 99.37 |
|
|||
|
| ^3B3g | 3 | 1.5808676 | 43.01760 | 346960.329 | 97.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 1.3796032 | 37.54091 | 302787.893 | 97.33 |
|
|||
|
| ^1Au | 2 | 1.3871280 | 37.74567 | 304439.395 | 97.16 |
|
|||
|
| ^1Au | 3 | 1.7808205 | 48.45859 | 390844.925 | 94.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 1.3389036 | 36.43342 | 293855.373 | 99.09 |
|
|||
|
| ^3Au | 2 | 1.3800629 | 37.55342 | 302888.790 | 98.88 |
|
|||
|
| ^3Au | 3 | 1.7579425 | 47.83605 | 385823.781 | 97.69 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.9160047033
|
|||
|
2 ^1Ag -197.5024744104
|
|||
|
3 ^1Ag -197.4483510854
|
|||
|
1 ^3Ag -198.0162377296
|
|||
|
2 ^3Ag -197.6510006291
|
|||
|
3 ^3Ag -197.5708984093
|
|||
|
1 ^1B3u -198.7333239814
|
|||
|
2 ^1B3u -197.7135995426
|
|||
|
3 ^1B3u -197.3712359405
|
|||
|
1 ^3B3u -198.7937497457
|
|||
|
2 ^3B3u -197.7419304345
|
|||
|
3 ^3B3u -197.3964519931
|
|||
|
1 ^1B2u -198.7333239814
|
|||
|
2 ^1B2u -197.7135995426
|
|||
|
3 ^1B2u -197.3712359405
|
|||
|
1 ^3B2u -198.7937497457
|
|||
|
2 ^3B2u -197.7419304345
|
|||
|
3 ^3B2u -197.3964519931
|
|||
|
1 ^1B1g -197.5152133637
|
|||
|
2 ^1B1g -197.5024742463
|
|||
|
3 ^1B1g -197.4261852519
|
|||
|
1 ^3B1g -197.5708967335
|
|||
|
2 ^3B1g -197.5152343179
|
|||
|
3 ^3B1g -197.4364674829
|
|||
|
1 ^1B1u -198.2946609727
|
|||
|
2 ^1B1u -197.6640612669
|
|||
|
3 ^1B1u -197.5932075720
|
|||
|
1 ^3B1u -198.5568524681
|
|||
|
2 ^3B1u -197.7811204457
|
|||
|
3 ^3B1u -197.7122854725
|
|||
|
1 ^1B2g -198.5073084420
|
|||
|
2 ^1B2g -197.5409214751
|
|||
|
3 ^1B2g -197.4621352041
|
|||
|
1 ^3B2g -198.5549799965
|
|||
|
2 ^3B2g -197.5959183573
|
|||
|
3 ^3B2g -197.4703213217
|
|||
|
1 ^1B3g -198.5073084420
|
|||
|
2 ^1B3g -197.5409214751
|
|||
|
3 ^1B3g -197.4621352041
|
|||
|
1 ^3B3g -198.5549799965
|
|||
|
2 ^3B3g -197.5959183573
|
|||
|
3 ^3B3g -197.4703213217
|
|||
|
1 ^1Au -197.6715857518
|
|||
|
2 ^1Au -197.6640609534
|
|||
|
3 ^1Au -197.2703683895
|
|||
|
1 ^3Au -197.7122853089
|
|||
|
2 ^3Au -197.6711260297
|
|||
|
3 ^3Au -197.2932464031
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6712747822
|
|||
|
Total RSTAR energy: -199.0511889156
|
|||
|
Total CCSD energy: -199.0563066648
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.7646397 | 20.80691 | 167819.023 | 0.21 |
|
|||
|
| ^1Ag | 2 | 0.7750124 | 21.08916 | 170095.550 | 2.31 |
|
|||
|
| ^1Ag | 3 | 1.0931297 | 29.74557 | 239914.242 | 86.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.0249866 | 27.89131 | 224958.562 | 98.78 |
|
|||
|
| ^3Ag | 2 | 1.3926601 | 37.89621 | 305653.550 | 99.67 |
|
|||
|
| ^3Ag | 3 | 1.4739192 | 40.10738 | 323487.880 | 99.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3153626 | 8.58145 | 69214.101 | 96.14 |
|
|||
|
| ^1B3u | 2 | 1.3080981 | 35.59516 | 287094.335 | 36.61 |
|
|||
|
| ^1B3u | 3 | 1.3442086 | 36.57778 | 295019.680 | 70.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2545487 | 6.92662 | 55866.983 | 99.02 |
|
|||
|
| ^3B3u | 2 | 1.2738367 | 34.66286 | 279574.846 | 55.15 |
|
|||
|
| ^3B3u | 3 | 1.3090225 | 35.62031 | 287297.227 | 95.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3153626 | 8.58145 | 69214.101 | 96.14 |
|
|||
|
| ^1B2u | 2 | 1.3080981 | 35.59516 | 287094.335 | 36.61 |
|
|||
|
| ^1B2u | 3 | 1.3442086 | 36.57778 | 295019.680 | 70.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2545487 | 6.92662 | 55866.983 | 99.02 |
|
|||
|
| ^3B2u | 2 | 1.2738367 | 34.66286 | 279574.846 | 55.15 |
|
|||
|
| ^3B2u | 3 | 1.3090225 | 35.62031 | 287297.227 | 95.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.7646396 | 20.80690 | 167818.999 | 0.11 |
|
|||
|
| ^1B1g | 2 | 1.4076832 | 38.30501 | 308950.752 | 2.69 |
|
|||
|
| ^1B1g | 3 | 1.5320452 | 41.68907 | 336245.042 | 98.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.7421781 | 20.19569 | 162889.261 | 0.44 |
|
|||
|
| ^3B1g | 2 | 1.3352992 | 36.33534 | 293064.308 | 5.83 |
|
|||
|
| ^3B1g | 3 | 1.4739197 | 40.10739 | 323487.975 | 99.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.7533306 | 20.49917 | 165336.965 | 96.11 |
|
|||
|
| ^1B1u | 2 | 1.2964397 | 35.27792 | 284535.614 | 5.37 |
|
|||
|
| ^1B1u | 3 | 1.2972209 | 35.29918 | 284707.074 | 20.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4871494 | 13.25601 | 106916.927 | 99.49 |
|
|||
|
| ^3B1u | 2 | 0.8677326 | 23.61220 | 190445.284 | 0.60 |
|
|||
|
| ^3B1u | 3 | 0.8709456 | 23.69963 | 191150.459 | 1.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5279692 | 14.36677 | 115875.847 | 91.73 |
|
|||
|
| ^1B2g | 2 | 1.1384491 | 30.97877 | 249860.684 | 6.69 |
|
|||
|
| ^1B2g | 3 | 1.5010964 | 40.84691 | 329452.567 | 94.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4892606 | 13.31346 | 107380.279 | 98.48 |
|
|||
|
| ^3B2g | 2 | 1.0685696 | 29.07726 | 234523.927 | 13.77 |
|
|||
|
| ^3B2g | 3 | 1.4448579 | 39.31658 | 317109.655 | 98.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5279692 | 14.36677 | 115875.847 | 91.73 |
|
|||
|
| ^1B3g | 2 | 1.1384491 | 30.97877 | 249860.684 | 6.69 |
|
|||
|
| ^1B3g | 3 | 1.5010964 | 40.84691 | 329452.567 | 94.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4892606 | 13.31346 | 107380.279 | 98.48 |
|
|||
|
| ^3B3g | 2 | 1.0685696 | 29.07726 | 234523.927 | 13.77 |
|
|||
|
| ^3B3g | 3 | 1.4448579 | 39.31658 | 317109.655 | 98.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.8633690 | 23.49346 | 189487.586 | 0.14 |
|
|||
|
| ^1Au | 2 | 1.2964397 | 35.27792 | 284535.614 | 5.37 |
|
|||
|
| ^1Au | 3 | 1.3830982 | 37.63602 | 303554.963 | 97.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.8677325 | 23.61220 | 190445.273 | 0.60 |
|
|||
|
| ^3Au | 2 | 1.2087483 | 32.89172 | 265289.592 | 7.12 |
|
|||
|
| ^3Au | 3 | 1.3403809 | 36.47362 | 294179.607 | 99.15 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.2916669285
|
|||
|
2 ^1Ag -198.2812943051
|
|||
|
3 ^1Ag -197.9631769349
|
|||
|
1 ^3Ag -198.0313200310
|
|||
|
2 ^3Ag -197.6636466083
|
|||
|
3 ^3Ag -197.5823874175
|
|||
|
1 ^1B3u -198.7409440153
|
|||
|
2 ^1B3u -197.7482086126
|
|||
|
3 ^1B3u -197.7120980856
|
|||
|
1 ^3B3u -198.8017579600
|
|||
|
2 ^3B3u -197.7824699256
|
|||
|
3 ^3B3u -197.7472841674
|
|||
|
1 ^1B2u -198.7409440153
|
|||
|
2 ^1B2u -197.7482086126
|
|||
|
3 ^1B2u -197.7120980856
|
|||
|
1 ^3B2u -198.8017579600
|
|||
|
2 ^3B2u -197.7824699256
|
|||
|
3 ^3B2u -197.7472841674
|
|||
|
1 ^1B1g -198.2916670370
|
|||
|
2 ^1B1g -197.6486234498
|
|||
|
3 ^1B1g -197.5242615138
|
|||
|
1 ^3B1g -198.3141285768
|
|||
|
2 ^3B1g -197.7210074163
|
|||
|
3 ^3B1g -197.5823869860
|
|||
|
1 ^1B1u -198.3029760177
|
|||
|
2 ^1B1u -197.7598670028
|
|||
|
3 ^1B1u -197.7590857756
|
|||
|
1 ^3B1u -198.5691572984
|
|||
|
2 ^3B1u -198.1885740966
|
|||
|
3 ^3B1u -198.1853610812
|
|||
|
1 ^1B2g -198.5283374520
|
|||
|
2 ^1B2g -197.9178576135
|
|||
|
3 ^1B2g -197.5552103050
|
|||
|
1 ^3B2g -198.5670461088
|
|||
|
2 ^3B2g -197.9877370194
|
|||
|
3 ^3B2g -197.6114487534
|
|||
|
1 ^1B3g -198.5283374520
|
|||
|
2 ^1B3g -197.9178576135
|
|||
|
3 ^1B3g -197.5552103050
|
|||
|
1 ^3B3g -198.5670461088
|
|||
|
2 ^3B3g -197.9877370194
|
|||
|
3 ^3B3g -197.6114487534
|
|||
|
1 ^1Au -198.1929376901
|
|||
|
2 ^1Au -197.7598670027
|
|||
|
3 ^1Au -197.6732084719
|
|||
|
1 ^3Au -198.1885741467
|
|||
|
2 ^3Au -197.8475583313
|
|||
|
3 ^3Au -197.7159257379
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.6712747822
|
|||
|
Total RSTAR energy: -199.0563066648
|
|||
|
Total CC3 energy: -199.0623753325
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6472459 | 17.61246 | 142054.046 | 0.16 |
|
|||
|
| ^1Ag | 2 | 0.6646182 | 18.08518 | 145866.826 | 1.44 |
|
|||
|
| ^1Ag | 3 | 1.0638158 | 28.94790 | 233480.573 | 76.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 1.0244880 | 27.87774 | 224849.132 | 98.65 |
|
|||
|
| ^3Ag | 2 | 1.3901784 | 37.82868 | 305108.899 | 99.62 |
|
|||
|
| ^3Ag | 3 | 1.4707140 | 40.02016 | 322784.403 | 99.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3145571 | 8.55954 | 69037.313 | 95.57 |
|
|||
|
| ^1B3u | 2 | 1.2005673 | 32.66910 | 263494.072 | 2.80 |
|
|||
|
| ^1B3u | 3 | 1.3315626 | 36.23366 | 292244.211 | 91.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2545675 | 6.92713 | 55871.114 | 98.90 |
|
|||
|
| ^3B3u | 2 | 1.1629887 | 31.64653 | 255246.520 | 5.88 |
|
|||
|
| ^3B3u | 3 | 1.3004997 | 35.38840 | 285426.699 | 97.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3145571 | 8.55954 | 69037.313 | 95.57 |
|
|||
|
| ^1B2u | 2 | 1.2005673 | 32.66910 | 263494.072 | 2.80 |
|
|||
|
| ^1B2u | 3 | 1.3315626 | 36.23366 | 292244.211 | 91.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2545675 | 6.92713 | 55871.114 | 98.90 |
|
|||
|
| ^3B2u | 2 | 1.1629887 | 31.64653 | 255246.520 | 5.88 |
|
|||
|
| ^3B2u | 3 | 1.3004997 | 35.38840 | 285426.699 | 97.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.6472454 | 17.61244 | 142053.941 | 0.08 |
|
|||
|
| ^1B1g | 2 | 1.2210228 | 33.22572 | 267983.533 | 0.42 |
|
|||
|
| ^1B1g | 3 | 1.5292312 | 41.61250 | 335627.441 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6183774 | 16.82690 | 135718.147 | 0.31 |
|
|||
|
| ^3B1g | 2 | 1.1539835 | 31.40149 | 253270.096 | 1.26 |
|
|||
|
| ^3B1g | 3 | 1.4707141 | 40.02017 | 322784.424 | 99.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.7451541 | 20.27668 | 163542.428 | 95.70 |
|
|||
|
| ^1B1u | 2 | 1.0945606 | 29.78451 | 240228.278 | 0.46 |
|
|||
|
| ^1B1u | 3 | 1.1328697 | 30.82695 | 248636.152 | 7.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.4864805 | 13.23781 | 106770.124 | 99.46 |
|
|||
|
| ^3B1u | 2 | 0.7671502 | 20.87522 | 168370.010 | 0.42 |
|
|||
|
| ^3B1u | 3 | 0.7709239 | 20.97791 | 169198.231 | 0.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5226160 | 14.22111 | 114700.955 | 88.84 |
|
|||
|
| ^1B2g | 2 | 1.0248677 | 27.88807 | 224932.452 | 8.02 |
|
|||
|
| ^1B2g | 3 | 1.4930561 | 40.62812 | 327687.938 | 90.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4869322 | 13.25010 | 106869.274 | 97.99 |
|
|||
|
| ^3B2g | 2 | 0.9498854 | 25.84770 | 208475.743 | 15.49 |
|
|||
|
| ^3B2g | 3 | 1.4395944 | 39.17336 | 315954.457 | 98.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5226160 | 14.22111 | 114700.955 | 88.84 |
|
|||
|
| ^1B3g | 2 | 1.0248677 | 27.88807 | 224932.452 | 8.02 |
|
|||
|
| ^1B3g | 3 | 1.4930561 | 40.62812 | 327687.938 | 90.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4869322 | 13.25010 | 106869.274 | 97.99 |
|
|||
|
| ^3B3g | 2 | 0.9498854 | 25.84770 | 208475.743 | 15.49 |
|
|||
|
| ^3B3g | 3 | 1.4395944 | 39.17336 | 315954.457 | 98.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7623338 | 20.74416 | 167312.930 | 0.10 |
|
|||
|
| ^1Au | 2 | 1.0945628 | 29.78457 | 240228.754 | 0.46 |
|
|||
|
| ^1Au | 3 | 1.3819505 | 37.60479 | 303303.075 | 96.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7671503 | 20.87522 | 168370.033 | 0.42 |
|
|||
|
| ^3Au | 2 | 1.0054290 | 27.35912 | 220666.162 | 1.20 |
|
|||
|
| ^3Au | 3 | 1.3389167 | 36.43378 | 293858.250 | 98.99 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.4151294689
|
|||
|
2 ^1Ag -198.3977571651
|
|||
|
3 ^1Ag -197.9985595582
|
|||
|
1 ^3Ag -198.0378872976
|
|||
|
2 ^3Ag -197.6721968890
|
|||
|
3 ^3Ag -197.5916613648
|
|||
|
1 ^1B3u -198.7478181878
|
|||
|
2 ^1B3u -197.8618079903
|
|||
|
3 ^1B3u -197.7308127212
|
|||
|
1 ^3B3u -198.8078078030
|
|||
|
2 ^3B3u -197.8993866055
|
|||
|
3 ^3B3u -197.7618755880
|
|||
|
1 ^1B2u -198.7478181878
|
|||
|
2 ^1B2u -197.8618079903
|
|||
|
3 ^1B2u -197.7308127212
|
|||
|
1 ^3B2u -198.8078078030
|
|||
|
2 ^3B2u -197.8993866055
|
|||
|
3 ^3B2u -197.7618755880
|
|||
|
1 ^1B1g -198.4151299496
|
|||
|
2 ^1B1g -197.8413525041
|
|||
|
3 ^1B1g -197.5331441763
|
|||
|
1 ^3B1g -198.4439979503
|
|||
|
2 ^3B1g -197.9083918560
|
|||
|
3 ^3B1g -197.5916612703
|
|||
|
1 ^1B1u -198.3172211946
|
|||
|
2 ^1B1u -197.9678147492
|
|||
|
3 ^1B1u -197.9295056564
|
|||
|
1 ^3B1u -198.5758948461
|
|||
|
2 ^3B1u -198.2952251116
|
|||
|
3 ^3B1u -198.2914514625
|
|||
|
1 ^1B2g -198.5397593234
|
|||
|
2 ^1B2g -198.0375076641
|
|||
|
3 ^1B2g -197.5693192156
|
|||
|
1 ^3B2g -198.5754430862
|
|||
|
2 ^3B2g -198.1124899480
|
|||
|
3 ^3B2g -197.6227808867
|
|||
|
1 ^1B3g -198.5397593234
|
|||
|
2 ^1B3g -198.0375076641
|
|||
|
3 ^1B3g -197.5693192156
|
|||
|
1 ^3B3g -198.5754430862
|
|||
|
2 ^3B3g -198.1124899480
|
|||
|
3 ^3B3g -197.6227808867
|
|||
|
1 ^1Au -198.3000415237
|
|||
|
2 ^1Au -197.9678125818
|
|||
|
3 ^1Au -197.6804248260
|
|||
|
1 ^3Au -198.2952250096
|
|||
|
2 ^3Au -198.0569463096
|
|||
|
3 ^3Au -197.7234586143
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1388.837 255.387
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:05:44 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 23 minutes 9 seconds
|
|||
|
Total wall time used in DALTON: 4 minutes 15 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:05:44 2019
|
|||
|
Host name : nazare079.cluster
|