17172 lines
759 KiB
Plaintext
17172 lines
759 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 11:34:53 2019
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Host name : nazare077.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/TZ-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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.600
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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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.80000000 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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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
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---------------
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F _1 18.998403
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F _2 18.998403
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Total mass: 37.996806 amu
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Natural abundance: 100.000 %
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
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|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 0.846684 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 0.846684
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 6.809721 0.000000 1.000000 0.000000
|
|||
|
IC 6.809721 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 74214.35 MHz ( 2.475524 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 50.625000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F pz 13 - 14
|
|||
|
6 F pz 19 - 20
|
|||
|
7 F pz 25 - 26
|
|||
|
8 F dxx 27 + 28
|
|||
|
9 F dyy 33 + 34
|
|||
|
10 F dzz 37 + 38
|
|||
|
11 F dxx 39 + 40
|
|||
|
12 F dyy 45 + 46
|
|||
|
13 F dzz 49 + 50
|
|||
|
14 F fxxz 55 - 56
|
|||
|
15 F fyyz 65 - 66
|
|||
|
16 F fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 F px 9 + 10
|
|||
|
18 F px 15 + 16
|
|||
|
19 F px 21 + 22
|
|||
|
20 F dxz 31 - 32
|
|||
|
21 F dxz 43 - 44
|
|||
|
22 F fxxx 51 + 52
|
|||
|
23 F fxyy 57 + 58
|
|||
|
24 F fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 F py 11 + 12
|
|||
|
26 F py 17 + 18
|
|||
|
27 F py 23 + 24
|
|||
|
28 F dyz 35 - 36
|
|||
|
29 F dyz 47 - 48
|
|||
|
30 F fxxy 53 + 54
|
|||
|
31 F fyyy 63 + 64
|
|||
|
32 F fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 F dxy 29 + 30
|
|||
|
34 F dxy 41 + 42
|
|||
|
35 F fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 F s 1 - 2
|
|||
|
37 F s 3 - 4
|
|||
|
38 F s 5 - 6
|
|||
|
39 F s 7 - 8
|
|||
|
40 F pz 13 + 14
|
|||
|
41 F pz 19 + 20
|
|||
|
42 F pz 25 + 26
|
|||
|
43 F dxx 27 - 28
|
|||
|
44 F dyy 33 - 34
|
|||
|
45 F dzz 37 - 38
|
|||
|
46 F dxx 39 - 40
|
|||
|
47 F dyy 45 - 46
|
|||
|
48 F dzz 49 - 50
|
|||
|
49 F fxxz 55 + 56
|
|||
|
50 F fyyz 65 + 66
|
|||
|
51 F fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 F px 9 - 10
|
|||
|
53 F px 15 - 16
|
|||
|
54 F px 21 - 22
|
|||
|
55 F dxz 31 + 32
|
|||
|
56 F dxz 43 + 44
|
|||
|
57 F fxxx 51 - 52
|
|||
|
58 F fxyy 57 - 58
|
|||
|
59 F fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 F py 11 - 12
|
|||
|
61 F py 17 - 18
|
|||
|
62 F py 23 - 24
|
|||
|
63 F dyz 35 + 36
|
|||
|
64 F dyz 47 + 48
|
|||
|
65 F fxxy 53 - 54
|
|||
|
66 F fyyy 63 - 64
|
|||
|
67 F fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 F dxy 29 - 30
|
|||
|
69 F dxy 41 - 42
|
|||
|
70 F fxyz 59 + 60
|
|||
|
|
|||
|
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: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.31 seconds
|
|||
|
Total CPU time used in HERMIT: 0.33 seconds
|
|||
|
Total wall time used in HERMIT: 0.08 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
|
|||
|
-26.441656 -2.189683 -0.683623
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.925118
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.925118
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.426873 -1.293692 -0.334873
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.534882
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.534882
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:34:53 2019
|
|||
|
Host name : nazare077.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 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** 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 -197.236112774 5.14D+00 -1.97D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.975017
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -197.928137467 1.25D+00 -6.92D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.968248
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -197.978869716 3.69D-01 -5.07D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.980146
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -197.983524967 6.64D-02 -4.66D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.976427
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -197.983758348 7.04D-03 -2.33D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.977005
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -197.983760714 7.25D-04 -2.37D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.976944
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -197.983760742 1.18D-04 -2.89D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.976949
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -197.983760743 7.38D-06 -7.50D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.976948
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -197.983760743 7.06D-07 -3.35D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -197.983760743195 7.06D-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 -26.37560867 -2.48144929 -1.00828192 0.69354527 0.81270022
|
|||
|
1.83855101 2.70900716 3.41166679 4.79579348 6.57521600
|
|||
|
7.94581045 8.67698395 9.19563705 11.99025811 14.22343803
|
|||
|
22.02199682
|
|||
|
|
|||
|
2 B3u -1.13774355 0.74625936 2.25775289 3.73847585 6.87289750
|
|||
|
6.88834963 8.79390865 9.64040900
|
|||
|
|
|||
|
3 B2u -1.13774355 0.74625936 2.25775289 3.73847585 6.87289750
|
|||
|
6.88834963 8.79390865 9.64040900
|
|||
|
|
|||
|
4 B1g 1.83855101 6.57521600 8.67698395
|
|||
|
|
|||
|
5 B1u -26.37167299 -1.27424820 0.58909055 1.31237261 1.57216613
|
|||
|
2.62791373 3.25633573 3.84585410 7.80946363 8.32064219
|
|||
|
8.88922869 9.12025543 10.79322278 16.14875113 22.43977869
|
|||
|
34.61663962
|
|||
|
|
|||
|
6 B2g -0.41775462 0.97959930 3.30808645 4.62543270 7.68570268
|
|||
|
8.53469971 9.70270353 11.69283309
|
|||
|
|
|||
|
7 B3g -0.41775462 0.97959930 3.30808645 4.62543270 7.68570268
|
|||
|
8.53469971 9.70270353 11.69283309
|
|||
|
|
|||
|
8 Au 2.62791373 8.88922869 9.12025543
|
|||
|
|
|||
|
E(LUMO) : 0.58909055 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.41775462 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 1.00684517 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.148 0.029
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -197.983760743195
|
|||
|
@ Nuclear repulsion: 50.625000000000
|
|||
|
@ Electronic energy: -248.608760743195
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000706408
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:34:53 2019
|
|||
|
Host name : nazare077.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 0.7032 -0.0261 0.0136 0.0430 0.0322 0.0000 -0.2221
|
|||
|
2 F :s -0.0104 0.5841 0.3036 -0.1616 0.0772 0.0000 -1.1095
|
|||
|
3 F :s 0.0055 -0.0052 -0.0169 -0.5041 0.0138 -0.0000 0.6389
|
|||
|
4 F :s 0.0007 -0.1255 0.1837 1.9118 0.2268 -0.0000 -0.8953
|
|||
|
5 F :pz -0.0078 -0.3792 0.6838 -0.1527 -0.0999 0.0000 0.4839
|
|||
|
6 F :pz 0.0050 0.0721 -0.0491 -0.1020 -0.6716 -0.0000 -1.1710
|
|||
|
7 F :pz 0.0027 0.1093 -0.1048 -0.0706 1.3163 -0.0000 0.7312
|
|||
|
8 F :dxx 0.0007 -0.0038 0.0032 -0.0478 -0.0101 -0.0001 0.0805
|
|||
|
9 F :dyy 0.0007 -0.0038 0.0032 -0.0478 -0.0101 0.0001 0.0805
|
|||
|
10 F :dzz 0.0011 0.0152 -0.0155 -0.0592 0.0249 -0.0000 0.0830
|
|||
|
11 F :dxx 0.0017 -0.0085 -0.0020 -0.3628 0.0221 -0.3049 0.7009
|
|||
|
12 F :dyy 0.0017 -0.0085 -0.0020 -0.3628 0.0221 0.3049 0.7009
|
|||
|
13 F :dzz 0.0009 0.0125 -0.0253 -0.3880 -0.0097 -0.0000 0.0701
|
|||
|
14 F :fxxz -0.0002 0.0004 -0.0024 -0.0007 0.0495 0.0061 0.0635
|
|||
|
15 F :fyyz -0.0002 0.0004 -0.0024 -0.0007 0.0495 -0.0061 0.0635
|
|||
|
16 F :fzzz 0.0001 -0.0064 0.0039 0.0091 0.0484 -0.0000 0.0864
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s 0.6170 -0.3501 0.0000 0.3288 0.0000 0.2411
|
|||
|
2 F :s 2.7197 -1.3937 0.0000 1.2674 0.0000 0.7525
|
|||
|
3 F :s -0.6657 -0.0766 -0.0000 -0.4702 -0.0000 -0.5368
|
|||
|
4 F :s 0.2088 0.7368 -0.0000 -0.0085 -0.0000 0.1259
|
|||
|
5 F :pz 1.0528 1.9799 -0.0000 -0.5258 -0.0000 -0.1711
|
|||
|
6 F :pz -1.8413 -3.2758 0.0000 1.3065 0.0000 -3.3615
|
|||
|
7 F :pz 0.1887 -0.4654 -0.0000 -0.2652 -0.0000 0.4962
|
|||
|
8 F :dxx -0.1040 0.0275 0.0583 0.1200 0.4034 -0.0550
|
|||
|
9 F :dyy -0.1040 0.0275 -0.0583 0.1200 -0.4034 -0.0550
|
|||
|
10 F :dzz -0.0869 0.0335 -0.0000 -0.5280 0.0000 -0.0558
|
|||
|
11 F :dxx -0.4569 -0.1351 -0.0843 -0.3736 -0.1708 -0.2067
|
|||
|
12 F :dyy -0.4569 -0.1351 0.0843 -0.3736 0.1708 -0.2067
|
|||
|
13 F :dzz -0.8192 0.5294 -0.0000 0.0518 -0.0000 0.0128
|
|||
|
14 F :fxxz 0.1208 0.1841 -0.3064 -0.1956 0.0498 0.5639
|
|||
|
15 F :fyyz 0.1208 0.1841 0.3064 -0.1956 -0.0498 0.5639
|
|||
|
16 F :fzzz 0.1344 0.3036 -0.0000 -0.1052 -0.0000 0.5647
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6862 -0.1539 0.1312 -2.4142 -0.0000 -0.4572 0.0186
|
|||
|
2 F :px -0.0135 -0.8117 0.3472 3.9249 -0.0000 0.0148 3.1315
|
|||
|
3 F :px -0.0984 0.8115 -0.1567 0.2491 0.0000 0.1954 -0.3846
|
|||
|
4 F :dxz -0.0192 0.0141 0.0164 0.0246 -0.0000 -0.4227 -0.1477
|
|||
|
5 F :dxz -0.0308 0.0351 0.6314 0.0562 0.0000 0.2732 0.0782
|
|||
|
6 F :fxxx -0.0009 0.0589 -0.0184 -0.2861 -0.1385 -0.0209 -0.5559
|
|||
|
7 F :fxyy -0.0009 0.0589 -0.0184 -0.2861 0.4155 -0.0209 -0.5559
|
|||
|
8 F :fxzz 0.0076 0.0537 -0.0111 -0.3126 0.0000 0.3323 -0.4423
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px -0.2185
|
|||
|
2 F :px 0.3217
|
|||
|
3 F :px 0.0709
|
|||
|
4 F :dxz 0.7249
|
|||
|
5 F :dxz -0.3925
|
|||
|
6 F :fxxx -0.1374
|
|||
|
7 F :fxyy -0.1374
|
|||
|
8 F :fxzz 0.2589
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6862 -0.1539 0.1312 -2.4142 0.0000 -0.4572 0.0186
|
|||
|
2 F :py -0.0135 -0.8117 0.3472 3.9249 0.0000 0.0148 3.1315
|
|||
|
3 F :py -0.0984 0.8115 -0.1567 0.2491 -0.0000 0.1954 -0.3846
|
|||
|
4 F :dyz -0.0192 0.0141 0.0164 0.0246 0.0000 -0.4227 -0.1477
|
|||
|
5 F :dyz -0.0308 0.0351 0.6314 0.0562 -0.0000 0.2732 0.0782
|
|||
|
6 F :fxxy -0.0009 0.0589 -0.0184 -0.2861 0.4155 -0.0209 -0.5559
|
|||
|
7 F :fyyy -0.0009 0.0589 -0.0184 -0.2861 -0.1385 -0.0209 -0.5559
|
|||
|
8 F :fyzz 0.0076 0.0537 -0.0111 -0.3126 -0.0000 0.3323 -0.4423
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py -0.2185
|
|||
|
2 F :py 0.3217
|
|||
|
3 F :py 0.0709
|
|||
|
4 F :dyz 0.7249
|
|||
|
5 F :dyz -0.3925
|
|||
|
6 F :fxxy -0.1374
|
|||
|
7 F :fyyy -0.1374
|
|||
|
8 F :fyzz 0.2589
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy 0.0001 -0.1166 0.8068
|
|||
|
2 F :dxy 0.6098 0.1686 -0.3416
|
|||
|
3 F :fxyz -0.0122 0.6128 0.0996
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7027 0.0038 -0.0499 0.0307 0.0136 0.0000 -0.1240
|
|||
|
2 F :s -0.0131 0.6672 -0.4576 0.0892 -0.4409 0.0000 -0.2622
|
|||
|
3 F :s 0.0045 -0.0013 0.0775 0.7202 -0.6463 0.0000 -1.0902
|
|||
|
4 F :s -0.0011 0.1270 -5.2726 -9.2044 10.4924 -0.0000 2.8689
|
|||
|
5 F :pz -0.0071 0.2929 0.0304 0.4794 0.6501 -0.0000 1.2450
|
|||
|
6 F :pz 0.0099 -0.0263 0.2019 0.6751 -0.6814 0.0000 0.5260
|
|||
|
7 F :pz 0.0034 -0.0641 2.8974 2.4576 -3.7938 0.0000 -0.4786
|
|||
|
8 F :dxx 0.0007 0.0024 0.0040 0.0565 -0.0640 0.0033 -0.0929
|
|||
|
9 F :dyy 0.0007 0.0024 0.0040 0.0565 -0.0640 -0.0033 -0.0929
|
|||
|
10 F :dzz 0.0012 -0.0035 0.0083 0.0540 -0.0196 -0.0000 -0.0737
|
|||
|
11 F :dxx 0.0014 0.0060 0.1013 0.5259 -0.6054 -0.4364 -0.5988
|
|||
|
12 F :dyy 0.0014 0.0060 0.1013 0.5259 -0.6054 0.4364 -0.5988
|
|||
|
13 F :dzz 0.0002 -0.0096 -0.1060 0.5170 -0.0310 0.0000 -1.5639
|
|||
|
14 F :fxxz -0.0002 0.0002 0.0060 -0.0388 0.0234 0.0026 0.0707
|
|||
|
15 F :fyyz -0.0002 0.0002 0.0060 -0.0388 0.0234 -0.0026 0.0707
|
|||
|
16 F :fzzz -0.0005 0.0021 0.0248 -0.0165 -0.0365 -0.0000 0.0893
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.4379 0.1986 0.0199 0.0000 0.0000
|
|||
|
2 F :s -2.2350 0.9735 0.1373 0.0000 0.0000
|
|||
|
3 F :s 1.2467 1.3051 -0.3488 0.0000 -0.0000
|
|||
|
4 F :s -8.8180 -0.7898 1.6231 -0.0000 0.0000
|
|||
|
5 F :pz 0.6427 1.3682 -1.6075 -0.0000 0.0000
|
|||
|
6 F :pz -0.4181 -3.3973 3.0776 0.0000 -0.0000
|
|||
|
7 F :pz 2.4889 -0.8310 -0.0414 0.0000 -0.0000
|
|||
|
8 F :dxx 0.1255 0.1636 0.0564 0.4049 0.0955
|
|||
|
9 F :dyy 0.1255 0.1636 0.0564 -0.4049 -0.0955
|
|||
|
10 F :dzz 0.1166 0.0401 -0.0291 -0.0000 -0.0000
|
|||
|
11 F :dxx 1.2725 0.3934 -0.3984 -0.2185 -0.2116
|
|||
|
12 F :dyy 1.2725 0.3934 -0.3984 0.2185 0.2116
|
|||
|
13 F :dzz 0.6516 1.7217 -0.2912 0.0000 0.0000
|
|||
|
14 F :fxxz 0.0445 -0.1488 0.0864 -0.0903 0.4532
|
|||
|
15 F :fyyz 0.0445 -0.1488 0.0864 0.0903 -0.4532
|
|||
|
16 F :fzzz 0.0494 -0.2503 -0.4537 -0.0000 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7765 -0.2567 -0.9099 -2.5485 0.0000 -0.2548 -0.7971
|
|||
|
2 F :px 0.0178 -0.8091 0.7106 5.0190 0.0000 -0.8332 5.1994
|
|||
|
3 F :px 0.1689 1.7464 -0.6695 0.2700 0.0000 0.7291 -0.1582
|
|||
|
4 F :dxz 0.0046 0.0123 -0.0161 0.0175 -0.0000 0.5387 0.3621
|
|||
|
5 F :dxz 0.0018 -0.0966 1.4320 -1.0341 0.0000 -1.1420 -1.2406
|
|||
|
6 F :fxxx 0.0011 0.0532 -0.0724 -0.3038 -0.1510 0.2028 -0.6613
|
|||
|
7 F :fxyy 0.0011 0.0532 -0.0724 -0.3038 0.4529 0.2028 -0.6613
|
|||
|
8 F :fxzz 0.0010 0.0692 -0.1531 -0.3280 -0.0000 0.6346 -0.2639
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 0.5440
|
|||
|
2 F :px -1.5040
|
|||
|
3 F :px -0.3216
|
|||
|
4 F :dxz 0.6073
|
|||
|
5 F :dxz 1.1155
|
|||
|
6 F :fxxx 0.1570
|
|||
|
7 F :fxyy 0.1570
|
|||
|
8 F :fxzz -0.7855
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7765 -0.2567 -0.9099 -2.5485 -0.0000 -0.2548 -0.7971
|
|||
|
2 F :py 0.0178 -0.8091 0.7106 5.0190 0.0000 -0.8332 5.1994
|
|||
|
3 F :py 0.1689 1.7464 -0.6695 0.2700 -0.0000 0.7291 -0.1582
|
|||
|
4 F :dyz 0.0046 0.0123 -0.0161 0.0175 -0.0000 0.5387 0.3621
|
|||
|
5 F :dyz 0.0018 -0.0966 1.4320 -1.0341 -0.0000 -1.1420 -1.2406
|
|||
|
6 F :fxxy 0.0011 0.0532 -0.0724 -0.3038 0.4529 0.2028 -0.6613
|
|||
|
7 F :fyyy 0.0011 0.0532 -0.0724 -0.3038 -0.1510 0.2028 -0.6613
|
|||
|
8 F :fyzz 0.0010 0.0692 -0.1531 -0.3280 0.0000 0.6346 -0.2639
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 0.5440
|
|||
|
2 F :py -1.5040
|
|||
|
3 F :py -0.3216
|
|||
|
4 F :dyz 0.6073
|
|||
|
5 F :dyz 1.1155
|
|||
|
6 F :fxxy 0.1570
|
|||
|
7 F :fyyy 0.1570
|
|||
|
8 F :fyzz -0.7855
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0067 -0.8098 -0.1910
|
|||
|
2 F :dxy 0.8729 0.4369 0.4233
|
|||
|
3 F :fxyz -0.0052 0.1805 -0.9064
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.19 seconds
|
|||
|
Total wall time used in SIRIUS : 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:34:53 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3756
|
|||
|
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3717
|
|||
|
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 : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -198.4583640110618319
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -198.4583302926581041
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -198.4600744201100611
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -198.4602129920180857
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -198.4601875837129512
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -198.4601866308187539
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -198.4601868528229716
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -198.4601868799858551
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -198.4601868764981418
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -198.460186876498
|
|||
|
Final 2-norm of the CC vector function: 3.68283451D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.9837607432
|
|||
|
|
|||
|
Total MP2 energy: -198.4583640111
|
|||
|
|
|||
|
Total CC2 energy: -198.4601868765
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9587375039 26.0885745762
|
|||
|
2 1.0606792281 28.8625500000
|
|||
|
3 1.2536751081 34.1142350400
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.501449372560216
|
|||
|
@@ 1 2 -197.399507648373174
|
|||
|
@@ 1 3 -197.206511768435007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9245 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8689
|
|||
|
|
|||
|
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 | 55 | | -0.697187 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.697187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041251 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9064
|
|||
|
|
|||
|
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 | 55 | | 0.665565 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.665565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042419 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.069062 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9457
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197194
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7564
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.954244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.036249 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.048763 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.048763 |
|
|||
|
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.036402 |
|
|||
|
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.036402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034231
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 62
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8946441374 24.3445053546
|
|||
|
2 0.9313742351 25.3439821550
|
|||
|
3 1.1824119015 32.1750645464
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.565542739074147
|
|||
|
@@ 1 2 -197.528812641381904
|
|||
|
@@ 1 3 -197.277774974988432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3830 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2938 % / 0.3232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6911
|
|||
|
|
|||
|
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 | 55 | | 0.683402 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.683402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199382
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2239 % / 0.5239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5210
|
|||
|
|
|||
|
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 | 55 | | 0.698484 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.698484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199251
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0690 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3058 % / 0.6252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.947825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.023509 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.023509 |
|
|||
|
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.021698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9487
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019298
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 38
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6048560462 16.4589702658
|
|||
|
2 1.1539962153 31.4018343903
|
|||
|
3 1.2881580927 35.0525647833
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.855330830262119
|
|||
|
@@ 2 2 -197.306190661235689
|
|||
|
@@ 2 3 -197.172028783811584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6099
|
|||
|
|
|||
|
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 | 38 | | 0.980389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040869 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.036382 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.047136 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.070266 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040125 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196896
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.4018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0061 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9939 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0110
|
|||
|
|
|||
|
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 | 39 | | 0.896265 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.380253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.005755 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.011396 |
|
|||
|
| 5 1 6 1 | 9 11 1 1 | 46 11 | 586 | 0.012868 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.005958 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | 1130 | -0.012730 |
|
|||
|
| 4 3 3 3 | 3 6 1 1 | 30 39 | 2082 | -0.006279 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | 1878 | 0.012730 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | 0.010174 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | 0.010269 |
|
|||
|
| 2 5 1 5 | 7 9 1 1 | 7 49 | 2599 | -0.006333 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | 2653 | 0.006770 |
|
|||
|
| 2 5 1 5 | 3 10 2 1 | 10 50 | 2656 | 0.006604 |
|
|||
|
| 2 5 1 5 | 7 11 1 1 | 7 51 | 2707 | 0.024179 |
|
|||
|
| 2 5 1 5 | 1 11 2 1 | 8 51 | 2708 | 0.009754 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | 2714 | 0.020770 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.012597 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | 2815 | 0.011016 |
|
|||
|
| 2 5 1 5 | 2 13 2 1 | 9 53 | 2817 | 0.006486 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | 2822 | 0.010874 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.007025 |
|
|||
|
| 1 5 2 5 | 6 8 1 1 | 20 48 | 2558 | -0.007187 |
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.014862 |
|
|||
|
| 1 5 2 5 | 12 9 1 1 | 26 49 | 2618 | -0.009847 |
|
|||
|
| 1 5 2 5 | 6 10 1 1 | 20 50 | 2666 | 0.008746 |
|
|||
|
| 1 5 2 5 | 7 10 1 1 | 21 50 | 2667 | 0.010540 |
|
|||
|
| 1 5 2 5 | 1 11 1 1 | 15 51 | 2715 | 0.006471 |
|
|||
|
| 1 5 2 5 | 2 13 1 1 | 16 53 | 2824 | 0.006452 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | 2829 | 0.007946 |
|
|||
|
| 1 5 2 5 | 9 13 1 1 | 23 53 | 2831 | 0.005686 |
|
|||
|
| 1 5 2 5 | 7 14 1 1 | 21 54 | 2883 | 0.005670 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.021784 |
|
|||
|
| 6 5 5 5 | 4 8 1 1 | 34 48 | 2572 | 0.006363 |
|
|||
|
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.008528 |
|
|||
|
| 6 5 5 5 | 4 9 1 1 | 34 49 | 2626 | -0.008273 |
|
|||
|
| 6 5 5 5 | 5 9 1 1 | 35 49 | 2627 | -0.011141 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | 2679 | 0.014828 |
|
|||
|
| 6 5 5 5 | 5 10 1 1 | 35 50 | 2681 | 0.005844 |
|
|||
|
| 6 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.015124 |
|
|||
|
| 6 5 5 5 | 6 13 1 1 | 36 53 | 2844 | 0.006993 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.007846 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.016388 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.024628 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | 2686 | 0.016346 |
|
|||
|
| 5 5 6 5 | 5 10 1 1 | 42 50 | 2688 | 0.006164 |
|
|||
|
| 5 5 6 5 | 10 10 1 1 | 47 50 | 2693 | 0.007912 |
|
|||
|
| 5 5 6 5 | 11 10 1 1 | 48 50 | 2694 | -0.013889 |
|
|||
|
| 5 5 6 5 | 11 12 1 1 | 48 52 | 2802 | 0.006015 |
|
|||
|
| 5 5 6 5 | 12 12 1 1 | 49 52 | 2803 | 0.010236 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | 2850 | 0.014150 |
|
|||
|
| 5 5 6 5 | 6 13 1 1 | 43 53 | 2851 | 0.006474 |
|
|||
|
| 5 5 6 5 | 12 14 1 1 | 49 54 | 2911 | 0.006735 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.015251 |
|
|||
|
| 8 5 7 5 | 1 12 1 1 | 52 52 | 2806 | -0.008168 |
|
|||
|
| 2 6 1 6 | 3 3 2 1 | 10 57 | 3034 | 0.006594 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | 3510 | 0.012597 |
|
|||
|
| 7 7 6 5 | 3 5 1 1 | 26 35 | 4956 | -0.006007 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 10 20 | 6706 | -0.009097 |
|
|||
|
| 6 5 1 1 | 4 6 2 2 | 11 20 | 6707 | -0.011389 |
|
|||
|
| 6 5 1 1 | 5 6 2 2 | 12 20 | 6708 | -0.019251 |
|
|||
|
| 6 5 1 1 | 2 7 1 2 | 2 21 | 6752 | 0.008118 |
|
|||
|
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.019776 |
|
|||
|
| 6 5 1 1 | 5 7 2 2 | 12 21 | 6762 | 0.020888 |
|
|||
|
| 6 5 1 1 | 6 7 2 2 | 13 21 | 6763 | -0.010235 |
|
|||
|
| 6 5 1 1 | 6 8 1 2 | 6 22 | 6810 | -0.006874 |
|
|||
|
| 6 5 1 1 | 6 8 2 2 | 13 22 | 6817 | -0.005884 |
|
|||
|
| 5 5 2 1 | 1 6 1 2 | 15 20 | 6711 | -0.007190 |
|
|||
|
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.019655 |
|
|||
|
| 5 5 2 1 | 12 6 1 2 | 26 20 | 6722 | 0.014068 |
|
|||
|
| 5 5 2 1 | 14 6 1 2 | 28 20 | 6724 | 0.010298 |
|
|||
|
| 5 5 2 1 | 1 7 1 2 | 15 21 | 6765 | -0.006582 |
|
|||
|
| 5 5 2 1 | 4 7 1 2 | 18 21 | 6768 | -0.015944 |
|
|||
|
| 5 5 2 1 | 5 7 1 2 | 19 21 | 6769 | 0.017369 |
|
|||
|
| 5 5 2 1 | 6 7 1 2 | 20 21 | 6770 | -0.009534 |
|
|||
|
| 5 5 2 1 | 12 7 1 2 | 26 21 | 6776 | -0.009554 |
|
|||
|
| 5 5 2 1 | 13 7 1 2 | 27 21 | 6777 | -0.010035 |
|
|||
|
| 5 5 2 1 | 13 8 1 2 | 27 22 | 6831 | 0.010823 |
|
|||
|
| 2 5 5 1 | 7 6 1 2 | 38 20 | 6734 | -0.021429 |
|
|||
|
| 2 5 5 1 | 2 8 1 2 | 33 22 | 6837 | -0.005981 |
|
|||
|
| 2 5 5 1 | 3 8 1 2 | 34 22 | 6838 | 0.007618 |
|
|||
|
| 1 5 6 1 | 1 6 1 2 | 39 20 | 6735 | -0.006683 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | 6741 | -0.016907 |
|
|||
|
| 1 5 6 1 | 2 7 1 2 | 40 21 | 6790 | 0.006262 |
|
|||
|
| 4 5 7 1 | 1 6 1 2 | 52 20 | 6748 | -0.016614 |
|
|||
|
| 4 5 7 1 | 2 7 1 2 | 53 21 | 6803 | -0.008638 |
|
|||
|
| 6 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.009093 |
|
|||
|
| 6 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.007157 |
|
|||
|
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.008442 |
|
|||
|
| 5 1 2 5 | 8 10 1 1 | 22 52 | 8446 | -0.008000 |
|
|||
|
| 5 1 2 5 | 10 12 1 1 | 24 54 | 8556 | 0.009539 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | 8563 | 0.009389 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.010163 |
|
|||
|
| 2 1 5 5 | 2 8 1 1 | 33 50 | 8349 | 0.015570 |
|
|||
|
| 2 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.010538 |
|
|||
|
| 2 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.006158 |
|
|||
|
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | 0.009935 |
|
|||
|
| 1 1 6 5 | 9 7 1 1 | 47 49 | 8309 | 0.009047 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | 8356 | 0.013854 |
|
|||
|
| 6 2 1 6 | 6 1 2 1 | 13 56 | 8653 | -0.013251 |
|
|||
|
| 6 2 1 6 | 7 1 2 1 | 14 56 | 8654 | -0.008699 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | 8701 | -0.007506 |
|
|||
|
| 1 2 6 6 | 2 1 1 1 | 40 56 | 8680 | 0.007115 |
|
|||
|
| 1 2 6 6 | 5 3 1 1 | 43 58 | 8791 | 0.006427 |
|
|||
|
| 4 2 7 6 | 3 1 1 1 | 54 56 | 8694 | -0.007073 |
|
|||
|
| 5 3 2 7 | 11 4 1 1 | 25 66 | 9205 | 0.008000 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.006521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7872
|
|||
|
|
|||
|
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 | 8 | | 0.958041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.048168 |
|
|||
|
| 1 1 2 1 | 3 10 1 1 | 17 10 | 503 | -0.035689 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.046852 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.043964 |
|
|||
|
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.035525 |
|
|||
|
| 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.042304 |
|
|||
|
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.035786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197079
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034054
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 38
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5802625549 15.7897473248
|
|||
|
2 1.0947422579 29.7894521902
|
|||
|
3 1.2569256253 34.2026861144
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.879924321570257
|
|||
|
@@ 2 2 -197.365444618612941
|
|||
|
@@ 2 3 -197.203261251160853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3307 % / 0.6943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8270
|
|||
|
|
|||
|
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 | 38 | | 0.985332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.033793 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.027613 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1893 % / 0.4267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7016
|
|||
|
|
|||
|
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 | 39 | | 0.879242 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.411088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 7 6 2 2 | 14 19 | (-) 986 | -0.003226 |
|
|||
|
| 2 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.003584 |
|
|||
|
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006902 |
|
|||
|
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.004468 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.006124 |
|
|||
|
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006059 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.003749 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.004285 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004183 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006026 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004183 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006026 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004053 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.005982 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.004857 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.005846 |
|
|||
|
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005252 |
|
|||
|
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.005122 |
|
|||
|
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004992 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003440 |
|
|||
|
| 2 5 1 5 | 7 11 1 1 | 7 51 | (-) 2707 | -0.005004 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.007282 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.009501 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | -0.003405 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.005999 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.005017 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005332 |
|
|||
|
| 2 5 1 5 | 2 13 2 1 | 9 53 | (-) 2817 | -0.003187 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004964 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005394 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.003765 |
|
|||
|
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.004497 |
|
|||
|
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.004938 |
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005065 |
|
|||
|
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009251 |
|
|||
|
| 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.003242 |
|
|||
|
| 1 5 2 5 | 12 9 1 1 | 26 49 | (+) 2618 | -0.003432 |
|
|||
|
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.004319 |
|
|||
|
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.003805 |
|
|||
|
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.004788 |
|
|||
|
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004502 |
|
|||
|
| 1 5 2 5 | 2 13 1 1 | 16 53 | (-) 2824 | -0.003221 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004385 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003999 |
|
|||
|
| 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003765 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.007046 |
|
|||
|
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004047 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.008539 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.007052 |
|
|||
|
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.003269 |
|
|||
|
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.004498 |
|
|||
|
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.006284 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004326 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004574 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.006812 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.009372 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.009114 |
|
|||
|
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003560 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006055 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.007623 |
|
|||
|
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004089 |
|
|||
|
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003346 |
|
|||
|
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005157 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.006461 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.007009 |
|
|||
|
| 5 5 6 5 | 6 13 1 1 | 43 53 | (-) 2851 | -0.003217 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | -0.003948 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.006673 |
|
|||
|
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004041 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003405 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.005999 |
|
|||
|
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007664 |
|
|||
|
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.003824 |
|
|||
|
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.004418 |
|
|||
|
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005617 |
|
|||
|
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.003632 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004447 |
|
|||
|
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008005 |
|
|||
|
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003923 |
|
|||
|
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.009449 |
|
|||
|
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009361 |
|
|||
|
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005386 |
|
|||
|
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.003694 |
|
|||
|
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.004334 |
|
|||
|
| 5 5 2 1 | 1 6 1 2 | 15 20 | (-) 6711 | 0.003451 |
|
|||
|
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009538 |
|
|||
|
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.006658 |
|
|||
|
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004955 |
|
|||
|
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.007633 |
|
|||
|
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007928 |
|
|||
|
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004578 |
|
|||
|
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.004394 |
|
|||
|
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.006076 |
|
|||
|
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.003784 |
|
|||
|
| 5 5 2 1 | 2 10 1 2 | 16 24 | (+) 6928 | -0.004092 |
|
|||
|
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.009829 |
|
|||
|
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.003213 |
|
|||
|
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004011 |
|
|||
|
| 1 5 6 1 | 1 6 1 2 | 39 20 | (-) 6735 | 0.003238 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006765 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008018 |
|
|||
|
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.005355 |
|
|||
|
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.003789 |
|
|||
|
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.008202 |
|
|||
|
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.004555 |
|
|||
|
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004056 |
|
|||
|
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.005214 |
|
|||
|
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.003348 |
|
|||
|
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004053 |
|
|||
|
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.003401 |
|
|||
|
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004384 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004443 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004513 |
|
|||
|
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004109 |
|
|||
|
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003569 |
|
|||
|
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.007290 |
|
|||
|
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.005021 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.004807 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.005743 |
|
|||
|
| 4 1 7 5 | 3 13 1 1 | 54 55 | (-) 8640 | -0.003321 |
|
|||
|
| 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003727 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003904 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | (-) 8701 | 0.003693 |
|
|||
|
| 1 2 6 6 | 2 1 1 1 | 40 56 | (+) 8680 | 0.003214 |
|
|||
|
| 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | 0.003854 |
|
|||
|
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.003401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0085 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3082 % / 0.6833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9931
|
|||
|
|
|||
|
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 | 15 | | 0.559891 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.767900 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.230201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 490 | 0.011846 |
|
|||
|
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 491 | 0.008031 |
|
|||
|
| 2 1 1 1 | 5 12 1 1 | 5 12 | (+) 599 | 0.004023 |
|
|||
|
| 2 1 1 1 | 7 6 1 2 | 7 19 | (-) 979 | 0.009196 |
|
|||
|
| 2 1 1 1 | 7 6 2 2 | 14 19 | (+) 986 | -0.007163 |
|
|||
|
| 2 1 1 1 | 7 6 2 2 | 14 19 | (-) 986 | 0.010781 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 8 20 | (+) 1034 | 0.009189 |
|
|||
|
| 2 1 1 1 | 2 8 2 2 | 9 21 | (-) 1089 | -0.004289 |
|
|||
|
| 1 1 2 1 | 3 10 1 1 | 17 10 | (-) 503 | 0.010379 |
|
|||
|
| 1 1 2 1 | 4 10 1 1 | 18 10 | (-) 504 | -0.004041 |
|
|||
|
| 1 1 2 1 | 5 10 1 1 | 19 10 | (+) 505 | -0.006750 |
|
|||
|
| 1 1 2 1 | 5 10 1 1 | 19 10 | (-) 505 | 0.004629 |
|
|||
|
| 1 1 2 1 | 10 10 1 1 | 24 10 | (+) 510 | -0.010680 |
|
|||
|
| 1 1 2 1 | 10 10 1 1 | 24 10 | (-) 510 | 0.011610 |
|
|||
|
| 1 1 2 1 | 12 10 1 1 | 26 10 | (+) 512 | -0.004390 |
|
|||
|
| 1 1 2 1 | 12 10 1 1 | 26 10 | (-) 512 | 0.004258 |
|
|||
|
| 1 1 2 1 | 7 6 1 2 | 21 19 | (+) 993 | -0.006686 |
|
|||
|
| 1 1 2 1 | 7 6 1 2 | 21 19 | (-) 993 | 0.006613 |
|
|||
|
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.005615 |
|
|||
|
| 1 1 2 1 | 9 6 1 2 | 23 19 | (-) 995 | 0.005035 |
|
|||
|
| 1 1 2 1 | 9 9 1 2 | 23 22 | (+) 1157 | 0.004080 |
|
|||
|
| 6 1 5 1 | 1 10 1 1 | 31 10 | (+) 517 | -0.006422 |
|
|||
|
| 6 1 5 1 | 1 10 1 1 | 31 10 | (-) 517 | 0.006734 |
|
|||
|
| 6 1 5 1 | 2 10 1 1 | 32 10 | (+) 518 | -0.004594 |
|
|||
|
| 6 1 5 1 | 2 10 1 1 | 32 10 | (-) 518 | -0.011404 |
|
|||
|
| 6 1 5 1 | 3 10 1 1 | 33 10 | (+) 519 | -0.009354 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.016522 |
|
|||
|
| 6 1 5 1 | 6 6 1 2 | 36 19 | (-) 1008 | 0.004451 |
|
|||
|
| 5 1 6 1 | 4 1 1 1 | 41 1 | (+) 41 | 0.004621 |
|
|||
|
| 5 1 6 1 | 6 1 1 1 | 43 1 | (+) 43 | 0.007401 |
|
|||
|
| 5 1 6 1 | 8 9 1 1 | 45 9 | (-) 477 | 0.005555 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | -0.015782 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | 0.018095 |
|
|||
|
| 5 1 6 1 | 10 10 1 1 | 47 10 | (+) 533 | -0.005212 |
|
|||
|
| 5 1 6 1 | 10 10 1 1 | 47 10 | (-) 533 | 0.005159 |
|
|||
|
| 5 1 6 1 | 12 5 1 2 | 49 18 | (-) 967 | 0.008277 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | -0.012506 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | 0.014237 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | -0.015042 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | 0.017140 |
|
|||
|
| 8 1 7 1 | 3 10 1 1 | 54 10 | (-) 540 | 0.004589 |
|
|||
|
| 2 3 1 3 | 1 2 1 1 | 1 35 | (-) 1837 | 0.004289 |
|
|||
|
| 1 3 2 3 | 1 6 1 1 | 15 39 | (+) 2067 | 0.005447 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.004988 |
|
|||
|
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.007350 |
|
|||
|
| 2 5 1 5 | 6 9 1 1 | 6 49 | (-) 2598 | 0.003984 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.004352 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | (-) 2653 | -0.004015 |
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.005750 |
|
|||
|
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.005039 |
|
|||
|
| 1 5 2 5 | 6 10 1 1 | 20 50 | (+) 2666 | -0.007816 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.006897 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004434 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.005144 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.006365 |
|
|||
|
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.004992 |
|
|||
|
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.004552 |
|
|||
|
| 6 3 7 1 | 3 3 1 2 | 33 10 | (-) 4038 | -0.004008 |
|
|||
|
| 7 1 6 3 | 7 3 1 1 | 30 20 | (+) 4405 | 0.006490 |
|
|||
|
| 4 7 1 5 | 2 5 1 1 | 2 35 | (+) 4932 | 0.008599 |
|
|||
|
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.004593 |
|
|||
|
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.004831 |
|
|||
|
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.004569 |
|
|||
|
| 2 5 5 1 | 6 5 1 2 | 37 19 | (-) 6679 | -0.004071 |
|
|||
|
| 6 7 1 3 | 1 6 2 1 | 8 41 | (-) 7838 | 0.007420 |
|
|||
|
| 5 7 2 3 | 1 6 1 1 | 15 41 | (-) 7845 | 0.007921 |
|
|||
|
| 5 7 2 3 | 8 6 1 1 | 22 41 | (-) 7852 | 0.011097 |
|
|||
|
| 5 7 2 3 | 11 6 1 1 | 25 41 | (-) 7855 | 0.004444 |
|
|||
|
| 2 7 5 3 | 5 5 1 1 | 36 40 | (-) 7812 | 0.004934 |
|
|||
|
| 2 7 5 3 | 4 6 1 1 | 35 41 | (-) 7865 | 0.005925 |
|
|||
|
| 2 7 5 3 | 5 6 1 1 | 36 41 | (+) 7866 | 0.009090 |
|
|||
|
| 2 7 5 3 | 5 6 1 1 | 36 41 | (-) 7866 | -0.013790 |
|
|||
|
| 1 7 6 3 | 11 5 1 1 | 49 40 | (-) 7825 | -0.015151 |
|
|||
|
| 1 7 6 3 | 12 5 1 1 | 50 40 | (-) 7826 | -0.010103 |
|
|||
|
| 1 7 6 3 | 4 6 1 1 | 42 41 | (+) 7872 | -0.005500 |
|
|||
|
| 1 7 6 3 | 4 6 1 1 | 42 41 | (-) 7872 | 0.007012 |
|
|||
|
| 1 7 6 3 | 5 6 1 1 | 43 41 | (+) 7873 | 0.008860 |
|
|||
|
| 1 7 6 3 | 5 6 1 1 | 43 41 | (-) 7873 | -0.014017 |
|
|||
|
| 1 7 6 3 | 12 7 1 1 | 50 42 | (-) 7934 | 0.005230 |
|
|||
|
| 4 7 7 3 | 1 5 1 1 | 52 40 | (-) 7828 | -0.004269 |
|
|||
|
| 6 1 1 5 | 5 8 1 1 | 5 50 | (-) 8321 | 0.011049 |
|
|||
|
| 6 1 1 5 | 5 8 2 1 | 12 50 | (-) 8328 | 0.009776 |
|
|||
|
| 6 1 1 5 | 1 11 2 1 | 8 53 | (-) 8486 | -0.004769 |
|
|||
|
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.009217 |
|
|||
|
| 8 1 3 5 | 3 7 1 1 | 31 49 | (-) 8293 | 0.004598 |
|
|||
|
| 2 1 5 5 | 2 7 1 1 | 33 49 | (-) 8295 | 0.007685 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.011755 |
|
|||
|
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.011895 |
|
|||
|
| 2 1 5 5 | 3 8 1 1 | 34 50 | (-) 8350 | 0.004872 |
|
|||
|
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011732 |
|
|||
|
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.009090 |
|
|||
|
| 1 1 6 5 | 11 7 1 1 | 49 49 | (-) 8311 | -0.005085 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.011215 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.012356 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.009535 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.010514 |
|
|||
|
| 1 1 6 5 | 3 8 1 1 | 41 50 | (+) 8357 | -0.004150 |
|
|||
|
| 1 1 6 5 | 3 8 1 1 | 41 50 | (-) 8357 | 0.004317 |
|
|||
|
| 6 3 1 7 | 4 5 2 1 | 11 67 | (-) 9245 | 0.004586 |
|
|||
|
| 3 1 6 7 | 2 4 1 1 | 25 45 | (-) 11049 | -0.005204 |
|
|||
|
| 2 1 7 7 | 1 4 1 1 | 31 45 | (-) 11055 | -0.005164 |
|
|||
|
| 2 1 7 7 | 6 4 1 1 | 36 45 | (-) 11060 | -0.004981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003983
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6048560462 16.4589702658
|
|||
|
2 1.1539962153 31.4018343903
|
|||
|
3 1.2881580927 35.0525647833
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.855330830262119
|
|||
|
@@ 3 2 -197.306190661235718
|
|||
|
@@ 3 3 -197.172028783811584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6099
|
|||
|
|
|||
|
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 | 41 | | 0.980389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.047136 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061159 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.070266 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040125 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.036382 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040869 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196896
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.4018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0061 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9939 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0110
|
|||
|
|
|||
|
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 | 42 | | 0.896265 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.380253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.005755 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | 994 | 0.012730 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.005958 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.011396 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | 1334 | 0.012730 |
|
|||
|
| 5 1 7 1 | 6 11 1 1 | 46 11 | 586 | 0.012868 |
|
|||
|
| 1 3 3 3 | 13 6 1 1 | 30 39 | 2082 | -0.006279 |
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.007025 |
|
|||
|
| 3 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.007187 |
|
|||
|
| 3 5 1 5 | 7 13 1 1 | 7 53 | 2815 | -0.009847 |
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.014862 |
|
|||
|
| 3 5 1 5 | 1 14 2 1 | 8 54 | 2870 | 0.008746 |
|
|||
|
| 3 5 1 5 | 2 14 2 1 | 9 54 | 2871 | 0.010540 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | 2558 | 0.012597 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.016388 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.021784 |
|
|||
|
| 1 5 3 5 | 12 12 1 1 | 29 52 | 2783 | 0.006363 |
|
|||
|
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.008528 |
|
|||
|
| 1 5 3 5 | 5 13 1 1 | 22 53 | 2830 | -0.008273 |
|
|||
|
| 1 5 3 5 | 6 13 1 1 | 23 53 | 2831 | -0.011141 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | 2883 | 0.016346 |
|
|||
|
| 1 5 3 5 | 6 14 1 1 | 23 54 | 2885 | 0.006164 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | 2890 | 0.014828 |
|
|||
|
| 1 5 3 5 | 13 14 1 1 | 30 54 | 2892 | 0.005844 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.007846 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.015251 |
|
|||
|
| 7 5 5 5 | 5 14 1 1 | 35 54 | 2897 | 0.007912 |
|
|||
|
| 7 5 5 5 | 6 14 1 1 | 36 54 | 2898 | -0.013889 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | 0.010269 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | 0.010174 |
|
|||
|
| 5 5 7 5 | 9 12 1 1 | 49 52 | 2803 | -0.006333 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.024628 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | 2857 | 0.006770 |
|
|||
|
| 5 5 7 5 | 12 13 1 1 | 52 53 | 2860 | 0.006604 |
|
|||
|
| 5 5 7 5 | 9 14 1 1 | 49 54 | 2911 | 0.020770 |
|
|||
|
| 5 5 7 5 | 10 14 1 1 | 50 54 | 2912 | 0.006471 |
|
|||
|
| 3 6 1 6 | 2 1 1 1 | 2 55 | 2918 | 0.024179 |
|
|||
|
| 3 6 1 6 | 3 1 1 1 | 3 55 | 2919 | 0.009754 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | 3026 | 0.011016 |
|
|||
|
| 3 6 1 6 | 4 3 1 1 | 4 57 | 3028 | 0.006486 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | 3033 | 0.007946 |
|
|||
|
| 3 6 1 6 | 4 3 2 1 | 11 57 | 3035 | 0.005686 |
|
|||
|
| 4 6 2 6 | 2 4 1 1 | 16 58 | 3094 | 0.005670 |
|
|||
|
| 1 6 3 6 | 6 3 1 1 | 23 57 | 3047 | 0.014150 |
|
|||
|
| 1 6 3 6 | 7 3 1 1 | 24 57 | 3048 | 0.006474 |
|
|||
|
| 1 6 3 6 | 13 3 1 1 | 30 57 | 3054 | 0.015124 |
|
|||
|
| 7 6 5 6 | 6 2 1 1 | 36 56 | 3006 | 0.006015 |
|
|||
|
| 7 6 5 6 | 7 2 1 1 | 37 56 | 3007 | 0.010236 |
|
|||
|
| 7 6 5 6 | 1 3 1 1 | 31 57 | 3055 | 0.006993 |
|
|||
|
| 8 6 6 6 | 3 2 1 1 | 40 56 | 3010 | -0.008168 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | 2966 | 0.012597 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | 3019 | 0.010874 |
|
|||
|
| 5 6 7 6 | 11 2 1 1 | 51 56 | 3021 | 0.006452 |
|
|||
|
| 5 6 7 6 | 4 4 1 1 | 44 58 | 3122 | 0.006735 |
|
|||
|
| 5 6 7 6 | 12 6 1 1 | 52 60 | 3238 | 0.006594 |
|
|||
|
| 6 5 7 6 | 1 8 1 1 | 31 45 | 5331 | -0.006007 |
|
|||
|
| 7 5 1 1 | 1 10 1 2 | 1 24 | 6913 | -0.009097 |
|
|||
|
| 7 5 1 1 | 2 10 1 2 | 2 24 | 6914 | -0.011389 |
|
|||
|
| 7 5 1 1 | 3 10 1 2 | 3 24 | 6915 | -0.019251 |
|
|||
|
| 7 5 1 1 | 6 10 1 2 | 6 24 | 6918 | -0.007190 |
|
|||
|
| 7 5 1 1 | 2 11 1 2 | 2 25 | 6968 | -0.015944 |
|
|||
|
| 7 5 1 1 | 3 11 1 2 | 3 25 | 6969 | 0.017369 |
|
|||
|
| 7 5 1 1 | 4 11 1 2 | 4 25 | 6970 | -0.009534 |
|
|||
|
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.019776 |
|
|||
|
| 7 5 1 1 | 3 11 2 2 | 10 25 | 6976 | 0.020888 |
|
|||
|
| 7 5 1 1 | 4 11 2 2 | 11 25 | 6977 | -0.010235 |
|
|||
|
| 7 5 1 1 | 6 11 2 2 | 13 25 | 6979 | -0.006582 |
|
|||
|
| 7 5 1 1 | 4 12 1 2 | 4 26 | 7024 | -0.005884 |
|
|||
|
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.019655 |
|
|||
|
| 8 5 2 1 | 3 10 1 2 | 17 24 | 6929 | 0.014068 |
|
|||
|
| 8 5 2 1 | 3 11 1 2 | 17 25 | 6983 | -0.009554 |
|
|||
|
| 8 5 2 1 | 3 12 1 2 | 17 26 | 7037 | -0.005981 |
|
|||
|
| 5 5 3 1 | 2 10 1 2 | 19 24 | 6931 | 0.010298 |
|
|||
|
| 5 5 3 1 | 12 10 1 2 | 29 24 | 6941 | -0.016907 |
|
|||
|
| 5 5 3 1 | 1 11 1 2 | 18 25 | 6984 | -0.010035 |
|
|||
|
| 5 5 3 1 | 14 11 1 2 | 31 25 | 6997 | 0.006262 |
|
|||
|
| 5 5 3 1 | 1 12 1 2 | 18 26 | 7038 | 0.007618 |
|
|||
|
| 5 5 3 1 | 8 12 1 2 | 25 26 | 7045 | 0.010823 |
|
|||
|
| 3 5 5 1 | 5 10 1 2 | 36 24 | 6948 | -0.021429 |
|
|||
|
| 3 5 5 1 | 6 10 1 2 | 37 24 | 6949 | -0.006683 |
|
|||
|
| 1 5 7 1 | 2 10 1 2 | 43 24 | 6955 | -0.016614 |
|
|||
|
| 1 5 7 1 | 6 10 1 2 | 47 24 | 6959 | 0.008118 |
|
|||
|
| 1 5 7 1 | 3 11 1 2 | 44 25 | 7010 | -0.006874 |
|
|||
|
| 1 5 7 1 | 10 11 1 2 | 51 25 | 7017 | -0.008638 |
|
|||
|
| 7 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.009093 |
|
|||
|
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.008442 |
|
|||
|
| 5 1 3 5 | 7 12 1 1 | 24 54 | 8556 | 0.013854 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.010163 |
|
|||
|
| 5 1 3 5 | 14 12 1 1 | 31 54 | 8563 | 0.015570 |
|
|||
|
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.009935 |
|
|||
|
| 3 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.009047 |
|
|||
|
| 1 1 7 5 | 5 7 1 1 | 46 49 | 8308 | 0.008000 |
|
|||
|
| 7 2 1 6 | 6 1 2 1 | 13 56 | 8653 | 0.008000 |
|
|||
|
| 7 2 1 6 | 1 3 1 1 | 1 58 | 8749 | -0.007157 |
|
|||
|
| 7 2 1 6 | 4 5 1 1 | 4 60 | 8860 | -0.013251 |
|
|||
|
| 7 2 1 6 | 5 5 1 1 | 5 60 | 8861 | -0.008699 |
|
|||
|
| 8 2 2 6 | 1 3 1 1 | 15 58 | 8763 | 0.009389 |
|
|||
|
| 5 2 3 6 | 11 2 1 1 | 28 57 | 8722 | 0.010538 |
|
|||
|
| 5 2 3 6 | 12 2 1 1 | 29 57 | 8723 | 0.006158 |
|
|||
|
| 5 2 3 6 | 5 3 1 1 | 22 58 | 8770 | 0.009539 |
|
|||
|
| 5 2 3 6 | 14 5 1 1 | 31 60 | 8887 | 0.007115 |
|
|||
|
| 3 2 5 6 | 3 7 1 1 | 34 62 | 8998 | 0.006427 |
|
|||
|
| 1 2 7 6 | 4 5 1 1 | 45 60 | 8901 | -0.007506 |
|
|||
|
| 1 2 7 6 | 11 5 1 1 | 52 60 | 8908 | -0.007073 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.006521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7872
|
|||
|
|
|||
|
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 | 8 | | 0.958041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.048168 |
|
|||
|
| 1 1 3 1 | 7 10 1 1 | 24 10 | 510 | -0.035689 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.043964 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.046852 |
|
|||
|
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.035786 |
|
|||
|
| 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.042304 |
|
|||
|
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.035525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197079
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034054
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 41
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5802625549 15.7897473248
|
|||
|
2 1.0947422579 29.7894521902
|
|||
|
3 1.2569256253 34.2026861144
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.879924321570286
|
|||
|
@@ 3 2 -197.365444618612969
|
|||
|
@@ 3 3 -197.203261251160853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3307 % / 0.6943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8270
|
|||
|
|
|||
|
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 | 41 | | 0.985332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.033793 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.027613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1893 % / 0.4267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7016
|
|||
|
|
|||
|
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 | 42 | | 0.879242 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.411088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006902 |
|
|||
|
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.004468 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004183 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006026 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.003749 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.004285 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.006124 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004183 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006026 |
|
|||
|
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006059 |
|
|||
|
| 5 1 7 1 | 9 9 1 2 | 49 22 | (-) 1183 | -0.003226 |
|
|||
|
| 5 1 7 1 | 12 13 1 2 | 52 26 | (+) 1402 | 0.003584 |
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.003765 |
|
|||
|
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.004497 |
|
|||
|
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.004938 |
|
|||
|
| 3 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.003432 |
|
|||
|
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.004319 |
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005065 |
|
|||
|
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.003805 |
|
|||
|
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.004788 |
|
|||
|
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004502 |
|
|||
|
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009251 |
|
|||
|
| 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.003242 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003405 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.005999 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.009372 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.007046 |
|
|||
|
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004047 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006055 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.007623 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.008539 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.007052 |
|
|||
|
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.003269 |
|
|||
|
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.004498 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004326 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004574 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.006673 |
|
|||
|
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004089 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.004857 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.005846 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004053 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.005982 |
|
|||
|
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005252 |
|
|||
|
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.005122 |
|
|||
|
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004992 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.009114 |
|
|||
|
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003560 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003440 |
|
|||
|
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.009501 |
|
|||
|
| 3 6 1 6 | 2 1 1 1 | 2 55 | (-) 2918 | -0.005004 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.005017 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005332 |
|
|||
|
| 3 6 1 6 | 4 3 1 1 | 4 57 | (-) 3028 | -0.003187 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004385 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003999 |
|
|||
|
| 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003765 |
|
|||
|
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.007009 |
|
|||
|
| 1 6 3 6 | 7 3 1 1 | 24 57 | (-) 3048 | -0.003217 |
|
|||
|
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.006284 |
|
|||
|
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003346 |
|
|||
|
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005157 |
|
|||
|
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004041 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | 0.003405 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.005999 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004964 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005394 |
|
|||
|
| 5 6 7 6 | 11 2 1 1 | 51 56 | (-) 3021 | -0.003221 |
|
|||
|
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005617 |
|
|||
|
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007664 |
|
|||
|
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.003824 |
|
|||
|
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.004418 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.006812 |
|
|||
|
| 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.003948 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.007282 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.003632 |
|
|||
|
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.006461 |
|
|||
|
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004447 |
|
|||
|
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008005 |
|
|||
|
| 7 5 1 1 | 6 10 1 2 | 6 24 | (-) 6918 | 0.003451 |
|
|||
|
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.007633 |
|
|||
|
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007928 |
|
|||
|
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004578 |
|
|||
|
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.009449 |
|
|||
|
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009361 |
|
|||
|
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005386 |
|
|||
|
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.004334 |
|
|||
|
| 7 5 1 1 | 7 14 1 2 | 7 28 | (+) 7135 | -0.004092 |
|
|||
|
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009538 |
|
|||
|
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.006658 |
|
|||
|
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.004394 |
|
|||
|
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.003213 |
|
|||
|
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004955 |
|
|||
|
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008018 |
|
|||
|
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.005355 |
|
|||
|
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004011 |
|
|||
|
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.006076 |
|
|||
|
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.003784 |
|
|||
|
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.009829 |
|
|||
|
| 3 5 5 1 | 6 10 1 2 | 37 24 | (-) 6949 | 0.003238 |
|
|||
|
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.003789 |
|
|||
|
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.008202 |
|
|||
|
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003923 |
|
|||
|
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.003694 |
|
|||
|
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.004555 |
|
|||
|
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004056 |
|
|||
|
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004053 |
|
|||
|
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.005743 |
|
|||
|
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004109 |
|
|||
|
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.007290 |
|
|||
|
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.005021 |
|
|||
|
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.003401 |
|
|||
|
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.005214 |
|
|||
|
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.003348 |
|
|||
|
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003401 |
|
|||
|
| 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | 0.003727 |
|
|||
|
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004513 |
|
|||
|
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003569 |
|
|||
|
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004384 |
|
|||
|
| 5 2 3 6 | 14 5 1 1 | 31 60 | (+) 8887 | 0.003214 |
|
|||
|
| 1 2 7 6 | 4 4 1 1 | 45 59 | (-) 8847 | -0.003321 |
|
|||
|
| 1 2 7 6 | 4 5 1 1 | 45 60 | (-) 8901 | 0.003693 |
|
|||
|
| 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | 0.003854 |
|
|||
|
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006765 |
|
|||
|
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.004807 |
|
|||
|
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004443 |
|
|||
|
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199383
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0085 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3082 % / 0.6833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9931
|
|||
|
|
|||
|
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 | 18 | | 0.559891 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.767900 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.230201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 490 | 0.011846 |
|
|||
|
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 491 | 0.008031 |
|
|||
|
| 3 1 1 1 | 5 12 2 1 | 12 12 | (+) 606 | 0.004023 |
|
|||
|
| 3 1 1 1 | 2 10 1 2 | 2 23 | (-) 1190 | 0.009196 |
|
|||
|
| 3 1 1 1 | 2 10 2 2 | 9 23 | (+) 1197 | -0.006686 |
|
|||
|
| 3 1 1 1 | 2 10 2 2 | 9 23 | (-) 1197 | 0.006613 |
|
|||
|
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.005615 |
|
|||
|
| 3 1 1 1 | 4 10 2 2 | 11 23 | (-) 1199 | 0.005035 |
|
|||
|
| 3 1 1 1 | 4 13 2 2 | 11 26 | (+) 1361 | 0.004080 |
|
|||
|
| 4 1 2 1 | 3 10 1 1 | 17 10 | (-) 503 | 0.011610 |
|
|||
|
| 1 1 3 1 | 2 10 1 1 | 19 10 | (-) 505 | 0.004258 |
|
|||
|
| 1 1 3 1 | 7 10 1 1 | 24 10 | (-) 510 | 0.010379 |
|
|||
|
| 1 1 3 1 | 8 10 1 1 | 25 10 | (-) 511 | -0.004041 |
|
|||
|
| 1 1 3 1 | 9 10 1 1 | 26 10 | (+) 512 | -0.006750 |
|
|||
|
| 1 1 3 1 | 9 10 1 1 | 26 10 | (-) 512 | 0.004629 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | -0.012506 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | 0.014237 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.016522 |
|
|||
|
| 7 1 5 1 | 1 10 1 1 | 31 10 | (+) 517 | -0.006422 |
|
|||
|
| 7 1 5 1 | 1 10 1 1 | 31 10 | (-) 517 | 0.006734 |
|
|||
|
| 7 1 5 1 | 2 10 1 1 | 32 10 | (+) 518 | -0.004594 |
|
|||
|
| 7 1 5 1 | 2 10 1 1 | 32 10 | (-) 518 | -0.011404 |
|
|||
|
| 7 1 5 1 | 3 10 1 1 | 33 10 | (+) 519 | -0.009354 |
|
|||
|
| 7 1 5 1 | 5 5 1 2 | 35 18 | (-) 953 | 0.004289 |
|
|||
|
| 7 1 5 1 | 7 9 1 2 | 37 22 | (-) 1171 | 0.008277 |
|
|||
|
| 7 1 5 1 | 1 10 1 2 | 31 23 | (-) 1219 | 0.004451 |
|
|||
|
| 5 1 7 1 | 1 1 1 1 | 41 1 | (+) 41 | 0.004621 |
|
|||
|
| 5 1 7 1 | 3 1 1 1 | 43 1 | (+) 43 | 0.007401 |
|
|||
|
| 5 1 7 1 | 5 9 1 1 | 45 9 | (-) 477 | 0.005555 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | -0.015042 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | 0.017140 |
|
|||
|
| 5 1 7 1 | 7 10 1 1 | 47 10 | (-) 533 | 0.004589 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | -0.015782 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | 0.018095 |
|
|||
|
| 5 1 7 1 | 14 10 1 1 | 54 10 | (+) 540 | -0.005212 |
|
|||
|
| 5 1 7 1 | 14 10 1 1 | 54 10 | (-) 540 | 0.005159 |
|
|||
|
| 5 1 7 1 | 9 9 1 2 | 49 22 | (-) 1183 | 0.010781 |
|
|||
|
| 5 1 7 1 | 10 10 1 2 | 50 23 | (+) 1238 | 0.009189 |
|
|||
|
| 5 1 7 1 | 11 11 1 2 | 51 24 | (-) 1293 | 0.004289 |
|
|||
|
| 1 3 3 3 | 5 6 1 1 | 22 39 | (+) 2074 | 0.005447 |
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.005750 |
|
|||
|
| 3 5 1 5 | 1 14 2 1 | 8 54 | (+) 2870 | -0.007816 |
|
|||
|
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.005039 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.006365 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.006897 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004434 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.004988 |
|
|||
|
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.007350 |
|
|||
|
| 5 5 7 5 | 8 12 1 1 | 48 52 | (-) 2802 | 0.003984 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.004352 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | (-) 2857 | -0.004015 |
|
|||
|
| 4 2 1 1 | 1 3 1 2 | 1 10 | (+) 4006 | 0.004390 |
|
|||
|
| 8 2 5 1 | 2 3 1 2 | 22 10 | (+) 4027 | 0.006490 |
|
|||
|
| 6 2 7 1 | 6 2 1 2 | 36 9 | (+) 4004 | 0.010680 |
|
|||
|
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.004552 |
|
|||
|
| 4 1 1 2 | 1 7 1 1 | 1 21 | (-) 4413 | -0.004008 |
|
|||
|
| 2 1 3 2 | 1 6 1 1 | 14 20 | (+) 4389 | 0.007163 |
|
|||
|
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.004992 |
|
|||
|
| 3 5 2 6 | 1 8 1 1 | 7 45 | (+) 5307 | 0.008599 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.005144 |
|
|||
|
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.004569 |
|
|||
|
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.004593 |
|
|||
|
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.004831 |
|
|||
|
| 5 5 3 1 | 11 9 1 2 | 28 23 | (-) 6886 | -0.004071 |
|
|||
|
| 7 7 1 3 | 1 6 2 1 | 8 41 | (-) 7838 | 0.007921 |
|
|||
|
| 8 7 2 3 | 1 6 1 1 | 15 41 | (-) 7845 | 0.007420 |
|
|||
|
| 5 7 3 3 | 5 6 1 1 | 22 41 | (-) 7852 | 0.011097 |
|
|||
|
| 5 7 3 3 | 8 6 1 1 | 25 41 | (-) 7855 | 0.004444 |
|
|||
|
| 3 7 5 3 | 5 5 1 1 | 36 40 | (-) 7812 | 0.004934 |
|
|||
|
| 3 7 5 3 | 4 6 1 1 | 35 41 | (-) 7865 | 0.007012 |
|
|||
|
| 3 7 5 3 | 5 6 1 1 | 36 41 | (-) 7866 | -0.014017 |
|
|||
|
| 1 7 7 3 | 8 5 1 1 | 49 40 | (-) 7825 | -0.015151 |
|
|||
|
| 1 7 7 3 | 9 5 1 1 | 50 40 | (-) 7826 | -0.010103 |
|
|||
|
| 1 7 7 3 | 11 5 1 1 | 52 40 | (-) 7828 | -0.004269 |
|
|||
|
| 1 7 7 3 | 1 6 1 1 | 42 41 | (-) 7872 | 0.005925 |
|
|||
|
| 1 7 7 3 | 2 6 1 1 | 43 41 | (+) 7873 | 0.009090 |
|
|||
|
| 1 7 7 3 | 2 6 1 1 | 43 41 | (-) 7873 | -0.013790 |
|
|||
|
| 7 1 1 5 | 3 1 1 1 | 3 43 | (-) 7941 | 0.005230 |
|
|||
|
| 7 1 1 5 | 3 12 1 1 | 3 54 | (-) 8535 | 0.011049 |
|
|||
|
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.009217 |
|
|||
|
| 5 1 3 5 | 5 11 1 1 | 22 53 | (-) 8500 | 0.004598 |
|
|||
|
| 5 1 3 5 | 7 11 1 1 | 24 53 | (-) 8502 | 0.007685 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.012356 |
|
|||
|
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.010514 |
|
|||
|
| 5 1 3 5 | 8 12 1 1 | 25 54 | (-) 8557 | 0.004317 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.011755 |
|
|||
|
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.011895 |
|
|||
|
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011732 |
|
|||
|
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.009090 |
|
|||
|
| 3 1 5 5 | 1 12 1 1 | 32 54 | (-) 8564 | 0.004872 |
|
|||
|
| 4 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.004586 |
|
|||
|
| 4 1 6 5 | 2 11 1 1 | 40 53 | (-) 8518 | -0.005085 |
|
|||
|
| 1 1 7 5 | 9 11 1 1 | 50 53 | (-) 8528 | 0.009776 |
|
|||
|
| 7 2 1 6 | 6 2 1 1 | 6 57 | (-) 8700 | 0.004769 |
|
|||
|
| 6 2 3 5 | 3 4 1 1 | 16 35 | (+) 10670 | 0.005500 |
|
|||
|
| 6 2 3 5 | 4 4 1 1 | 17 35 | (+) 10671 | -0.008860 |
|
|||
|
| 6 2 3 5 | 4 4 1 1 | 17 35 | (-) 10671 | -0.005204 |
|
|||
|
| 3 2 6 5 | 2 4 1 1 | 25 35 | (-) 10679 | 0.004981 |
|
|||
|
| 2 2 7 5 | 6 4 1 1 | 36 35 | (-) 10690 | -0.005164 |
|
|||
|
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.009535 |
|
|||
|
| 3 1 6 6 | 5 10 1 1 | 28 48 | (+) 11163 | 0.004150 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.011215 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003983
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9542794887 25.9672658096
|
|||
|
2 0.9587375105 26.0885747550
|
|||
|
3 1.3735263221 37.3755524737
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.505907387838022
|
|||
|
@@ 4 2 -197.501449365987526
|
|||
|
@@ 4 3 -197.086660554376522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6752 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4819
|
|||
|
|
|||
|
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 | 31 | | 0.695437 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.695434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.037145 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.037145 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037145 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197662
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5090 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2566
|
|||
|
|
|||
|
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 | 31 | | 0.695705 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.695708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043240 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039084 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039084 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197493
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031566
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.3756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8837 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8263
|
|||
|
|
|||
|
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 | 14 | | 0.690420 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.690422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | -0.041302 |
|
|||
|
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | -0.041300 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043674 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040578
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9313739993 25.3439757382
|
|||
|
2 0.9552423680 25.9934670904
|
|||
|
3 1.3599155173 37.0051836346
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.528812877193786
|
|||
|
@@ 4 2 -197.504944508457612
|
|||
|
@@ 4 3 -197.100271359186934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2239 % / 0.5239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5210
|
|||
|
|
|||
|
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 | 31 | | 0.698481 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.698488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017519 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199251
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1718 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2377 % / 0.5906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9425
|
|||
|
|
|||
|
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 | 31 | | 0.700900 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.700871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020822 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.0052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6382 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4018 % / 0.9600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5106
|
|||
|
|
|||
|
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 | 14 | | 0.697334 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.697346 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.005106 |
|
|||
|
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005853 |
|
|||
|
| 8 2 6 1 | 3 1 1 1 | 40 1 | (+) 40 | 0.005381 |
|
|||
|
| 8 2 6 1 | 3 1 1 1 | 40 1 | (-) 40 | 0.004901 |
|
|||
|
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.015860 |
|
|||
|
| 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | -0.010687 |
|
|||
|
| 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | -0.004987 |
|
|||
|
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005853 |
|
|||
|
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | 0.005106 |
|
|||
|
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | -0.005746 |
|
|||
|
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | -0.007499 |
|
|||
|
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | -0.005746 |
|
|||
|
| 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | -0.005401 |
|
|||
|
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.015860 |
|
|||
|
| 3 5 1 6 | 1 6 1 1 | 1 43 | (+) 2269 | 0.005380 |
|
|||
|
| 3 5 1 6 | 1 6 1 1 | 1 43 | (-) 2269 | -0.004901 |
|
|||
|
| 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | -0.010687 |
|
|||
|
| 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | -0.004987 |
|
|||
|
| 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | 0.005401 |
|
|||
|
| 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.005988 |
|
|||
|
| 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.008801 |
|
|||
|
| 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | 0.005748 |
|
|||
|
| 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | 0.005748 |
|
|||
|
| 3 1 2 1 | 4 12 1 2 | 10 25 | (+) 3814 | -0.004824 |
|
|||
|
| 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.008008 |
|
|||
|
| 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | -0.007853 |
|
|||
|
| 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | 0.009126 |
|
|||
|
| 2 1 3 1 | 2 12 1 1 | 15 12 | (+) 3338 | -0.004824 |
|
|||
|
| 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.008007 |
|
|||
|
| 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | -0.007853 |
|
|||
|
| 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | 0.009125 |
|
|||
|
| 2 1 3 1 | 6 13 1 1 | 19 13 | (+) 3379 | -0.004911 |
|
|||
|
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.020900 |
|
|||
|
| 2 1 3 1 | 7 13 1 1 | 20 13 | (-) 3380 | 0.005042 |
|
|||
|
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.005956 |
|
|||
|
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.018290 |
|
|||
|
| 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | 0.018818 |
|
|||
|
| 2 1 3 1 | 2 13 1 2 | 15 26 | (+) 3856 | -0.004880 |
|
|||
|
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.012171 |
|
|||
|
| 8 1 5 1 | 1 13 1 2 | 21 26 | (+) 3862 | -0.004911 |
|
|||
|
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.020899 |
|
|||
|
| 8 1 5 1 | 2 13 1 2 | 22 26 | (-) 3863 | 0.005042 |
|
|||
|
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.012766 |
|
|||
|
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.018291 |
|
|||
|
| 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | 0.018819 |
|
|||
|
| 7 1 6 1 | 4 13 1 1 | 27 13 | (+) 3387 | -0.004880 |
|
|||
|
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.012766 |
|
|||
|
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.012170 |
|
|||
|
| 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.006133 |
|
|||
|
| 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.005988 |
|
|||
|
| 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.008801 |
|
|||
|
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.005955 |
|
|||
|
| 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.006133 |
|
|||
|
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.005525 |
|
|||
|
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012405 |
|
|||
|
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.005525 |
|
|||
|
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012405 |
|
|||
|
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.005088 |
|
|||
|
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.005599 |
|
|||
|
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.005088 |
|
|||
|
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006100 |
|
|||
|
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.006100 |
|
|||
|
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.005598 |
|
|||
|
| 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.011176 |
|
|||
|
| 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.013568 |
|
|||
|
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.015228 |
|
|||
|
| 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | -0.010429 |
|
|||
|
| 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | -0.005945 |
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018189 |
|
|||
|
| 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014726 |
|
|||
|
| 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006122 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014313 |
|
|||
|
| 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011690 |
|
|||
|
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012814 |
|
|||
|
| 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | 0.015246 |
|
|||
|
| 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004888 |
|
|||
|
| 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005495 |
|
|||
|
| 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.005880 |
|
|||
|
| 2 1 7 5 | 5 1 1 1 | 35 43 | (-) 9937 | 0.005098 |
|
|||
|
| 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | 0.010501 |
|
|||
|
| 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | 0.012337 |
|
|||
|
| 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | 0.010500 |
|
|||
|
| 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.011175 |
|
|||
|
| 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.013567 |
|
|||
|
| 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011692 |
|
|||
|
| 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004888 |
|
|||
|
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.015228 |
|
|||
|
| 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | -0.010430 |
|
|||
|
| 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | -0.005945 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014311 |
|
|||
|
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012814 |
|
|||
|
| 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005495 |
|
|||
|
| 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | 0.012336 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018189 |
|
|||
|
| 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014727 |
|
|||
|
| 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006121 |
|
|||
|
| 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.005880 |
|
|||
|
| 2 2 7 6 | 7 1 1 1 | 37 56 | (-) 10420 | 0.005098 |
|
|||
|
| 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | 0.015245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198633
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004668
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7090148403 19.2932752287
|
|||
|
2 0.7499513302 20.4072137851
|
|||
|
3 1.1600610449 31.5668668008
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.751172036244043
|
|||
|
@@ 5 2 -197.710235546288374
|
|||
|
@@ 5 3 -197.300125831560308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3125
|
|||
|
|
|||
|
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 | 56 | | -0.697399 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.697399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033987 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.043834 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.040795 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.043834 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033987 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.040795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197537
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9649
|
|||
|
|
|||
|
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 | 56 | | 0.695029 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.695029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044935 |
|
|||
|
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.036073 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.041272 |
|
|||
|
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.036073 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044935 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.041272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197247
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033068
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6387 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3613 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3620
|
|||
|
|
|||
|
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 | 15 | | 0.969679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.052712 |
|
|||
|
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.041323 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.058377 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.058377 |
|
|||
|
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.042820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196610
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036667
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6625758632 18.0296063813
|
|||
|
2 0.6916475612 18.8206875246
|
|||
|
3 1.1278569616 30.6905491166
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.797611013317180
|
|||
|
@@ 5 2 -197.768539315338444
|
|||
|
@@ 5 3 -197.332329914876766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2871 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2537 % / 0.4592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8018
|
|||
|
|
|||
|
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 | 56 | | 0.698394 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.698394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019278 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1997 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2464 % / 0.5539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1332
|
|||
|
|
|||
|
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 | 56 | | 0.702423 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.702423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019912 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019912 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.6905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9261 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3868 % / 0.6870 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5980
|
|||
|
|
|||
|
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 | 15 | | 0.967668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.026003 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.028487 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.026003 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.028487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020725
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6372053355 17.3392392042
|
|||
|
2 0.7909738944 21.5234945395
|
|||
|
3 1.2738820070 34.6640927302
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.822981541025513
|
|||
|
@@ 6 2 -197.669212982136543
|
|||
|
@@ 6 3 -197.186304869514061
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1335
|
|||
|
|
|||
|
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 | 39 | | 0.976919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.033483 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.038662 |
|
|||
|
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.034093 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057509 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197394
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8110
|
|||
|
|
|||
|
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 | 40 | | 0.973449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066901 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.055973 |
|
|||
|
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037570 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.038824 |
|
|||
|
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.034412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197103
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4484
|
|||
|
|
|||
|
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 | 15 | | 0.967706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 2 | 4 9 1 1 | 32 23 | 1550 | -0.044608 |
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.047728 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.058920 |
|
|||
|
| 6 1 1 1 | 7 6 1 2 | 7 19 | 4705 | -0.044474 |
|
|||
|
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047018 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.073156 |
|
|||
|
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.064234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043865
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6179163102 16.8143581277
|
|||
|
2 0.7811028089 21.2548886416
|
|||
|
3 1.2575859588 34.2206547008
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.842270566251841
|
|||
|
@@ 6 2 -197.679084067557426
|
|||
|
@@ 6 3 -197.202600917740114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2721 % / 0.5728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8334
|
|||
|
|
|||
|
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 | 39 | | 0.989644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019017 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026293 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020245 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.023482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199153
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0664 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2865 % / 0.6470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3012
|
|||
|
|
|||
|
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 | 40 | | 0.987729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030939 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024717 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.028116 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.019517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199064
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3217 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5352 % / 1.1431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6540
|
|||
|
|
|||
|
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 | 15 | | 0.973913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028362 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.035694 |
|
|||
|
| 1 1 6 1 | 4 6 1 2 | 42 19 | (+) 4740 | -0.029384 |
|
|||
|
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.031561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025910
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 43
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6372053355 17.3392392042
|
|||
|
2 0.7909738944 21.5234945395
|
|||
|
3 1.2738820070 34.6640927302
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.822981541025541
|
|||
|
@@ 7 2 -197.669212982136571
|
|||
|
@@ 7 3 -197.186304869514032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4106 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1335
|
|||
|
|
|||
|
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 | 42 | | 0.976919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.033483 |
|
|||
|
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.034093 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.038662 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046935 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197394
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8110
|
|||
|
|
|||
|
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 | 43 | | 0.973449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037570 |
|
|||
|
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.034412 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.038824 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.055973 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066901 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197103
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1896 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4484
|
|||
|
|
|||
|
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 | 18 | | 0.967706 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 7 3 | 6 11 1 1 | 68 28 | 1931 | -0.044608 |
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.058920 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.047728 |
|
|||
|
| 7 1 1 1 | 2 10 1 2 | 2 23 | 6914 | -0.044474 |
|
|||
|
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047018 |
|
|||
|
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.064234 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.073156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043865
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 42
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 43
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 18
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6179163102 16.8143581277
|
|||
|
2 0.7811028089 21.2548886416
|
|||
|
3 1.2575859588 34.2206547008
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.842270566251869
|
|||
|
@@ 7 2 -197.679084067557454
|
|||
|
@@ 7 3 -197.202600917740114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2721 % / 0.5728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8334
|
|||
|
|
|||
|
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 | 42 | | 0.989644 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020245 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019017 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.023482 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199153
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0664 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2865 % / 0.6470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3012
|
|||
|
|
|||
|
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 | 43 | | 0.987729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024717 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.019517 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.028116 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199064
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3217 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5352 % / 1.1431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6540
|
|||
|
|
|||
|
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 | 18 | | 0.973913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028362 |
|
|||
|
| 5 1 3 1 | 6 10 1 2 | 23 23 | (+) 6935 | -0.029384 |
|
|||
|
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.031561 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.035694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025910
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7090147002 19.2932714173
|
|||
|
2 0.7121758665 19.3792911284
|
|||
|
3 1.6237182547 44.1836212766
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.751172176309694
|
|||
|
@@ 8 2 -197.748011009996304
|
|||
|
@@ 8 3 -196.836468621825986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3125
|
|||
|
|
|||
|
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 | 31 | | 0.697405 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.697393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039345 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.035439 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.035440 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197537
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3793 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4026
|
|||
|
|
|||
|
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 | 31 | | 0.697505 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.697479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.039204 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.034090 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034091 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039205 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 44.1836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8074
|
|||
|
|
|||
|
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 | 14 | | 0.691298 |
|
|||
|
| 7 2 | 1 1 | 7 | | 0.691370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.045348 |
|
|||
|
| 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | -0.040939 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.045344 |
|
|||
|
| 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | -0.040944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195809
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040731
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6916482651 18.8207066807
|
|||
|
2 0.7140245264 19.4295957233
|
|||
|
3 1.6098582440 43.8064712003
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.768538611365727
|
|||
|
@@ 8 2 -197.746162350094750
|
|||
|
@@ 8 3 -196.850328632524622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1997 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2464 % / 0.5539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1335
|
|||
|
|
|||
|
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 | 31 | | 0.702401 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018802 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1424 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2629 % / 0.5947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7520
|
|||
|
|
|||
|
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 | 31 | | 0.702947 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.702930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019173 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199141
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018521
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 43.8065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6262 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4012 % / 0.9726 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4729
|
|||
|
|
|||
|
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 | 14 | | 0.700573 |
|
|||
|
| 7 2 | 1 1 | 7 | | 0.700580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.005808 |
|
|||
|
| 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.005809 |
|
|||
|
| 6 4 2 1 | 1 2 1 1 | 29 2 | (+) 98 | -0.005260 |
|
|||
|
| 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.010354 |
|
|||
|
| 7 4 3 1 | 1 2 1 1 | 36 2 | (+) 105 | -0.005260 |
|
|||
|
| 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.010354 |
|
|||
|
| 2 4 6 1 | 6 1 1 1 | 61 1 | (-) 61 | -0.005006 |
|
|||
|
| 3 4 7 1 | 6 1 1 1 | 68 1 | (-) 68 | -0.005006 |
|
|||
|
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.015549 |
|
|||
|
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.015043 |
|
|||
|
| 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.010577 |
|
|||
|
| 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.010183 |
|
|||
|
| 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | 0.004968 |
|
|||
|
| 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005884 |
|
|||
|
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.015548 |
|
|||
|
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.015042 |
|
|||
|
| 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004710 |
|
|||
|
| 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | -0.004711 |
|
|||
|
| 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.010577 |
|
|||
|
| 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.010183 |
|
|||
|
| 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | 0.004968 |
|
|||
|
| 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005884 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | 0.005369 |
|
|||
|
| 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | -0.013464 |
|
|||
|
| 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | -0.010507 |
|
|||
|
| 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | -0.013463 |
|
|||
|
| 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | -0.010506 |
|
|||
|
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014625 |
|
|||
|
| 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005213 |
|
|||
|
| 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.011034 |
|
|||
|
| 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.013477 |
|
|||
|
| 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.011034 |
|
|||
|
| 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.013477 |
|
|||
|
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020411 |
|
|||
|
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016138 |
|
|||
|
| 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016520 |
|
|||
|
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.005806 |
|
|||
|
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.005417 |
|
|||
|
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006510 |
|
|||
|
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014467 |
|
|||
|
| 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004948 |
|
|||
|
| 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005426 |
|
|||
|
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012465 |
|
|||
|
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014467 |
|
|||
|
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011516 |
|
|||
|
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012465 |
|
|||
|
| 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016518 |
|
|||
|
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020411 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005427 |
|
|||
|
| 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006073 |
|
|||
|
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.005417 |
|
|||
|
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006510 |
|
|||
|
| 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006073 |
|
|||
|
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.005577 |
|
|||
|
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.005806 |
|
|||
|
| 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005815 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | -0.005225 |
|
|||
|
| 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005021 |
|
|||
|
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.006009 |
|
|||
|
| 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.006809 |
|
|||
|
| 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | 0.005225 |
|
|||
|
| 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005815 |
|
|||
|
| 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005021 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.006009 |
|
|||
|
| 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.006809 |
|
|||
|
| 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009811 |
|
|||
|
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.006520 |
|
|||
|
| 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.006520 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.005877 |
|
|||
|
| 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.006805 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.008238 |
|
|||
|
| 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010792 |
|
|||
|
| 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.005877 |
|
|||
|
| 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.006805 |
|
|||
|
| 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.008238 |
|
|||
|
| 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010792 |
|
|||
|
| 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | 0.019830 |
|
|||
|
| 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.005665 |
|
|||
|
| 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | 0.017611 |
|
|||
|
| 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.007012 |
|
|||
|
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014625 |
|
|||
|
| 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012758 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | -0.005369 |
|
|||
|
| 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | 0.019829 |
|
|||
|
| 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.005664 |
|
|||
|
| 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014091 |
|
|||
|
| 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | 0.017612 |
|
|||
|
| 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.007013 |
|
|||
|
| 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005214 |
|
|||
|
| 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014091 |
|
|||
|
| 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012758 |
|
|||
|
| 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009811 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.005577 |
|
|||
|
| 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004948 |
|
|||
|
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011516 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198621
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004688
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -198.4601868764981418
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -198.4605975316191291
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -198.4646777109494451
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -198.4648767348341778
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -198.4648756431099628
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -198.4648875889430144
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -198.4648873073506365
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -198.4648872122452588
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -198.4648871843181155
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -198.4648871771697145
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -198.464887177170
|
|||
|
Final 2-norm of the CC vector function: 1.92135060D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.9837607432
|
|||
|
|
|||
|
Total RSTAR energy: -198.4601868765
|
|||
|
|
|||
|
Total CCSD energy: -198.4648871772
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
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 0.9585502817 26.0834799988
|
|||
|
2 1.0670915151 29.0370372033
|
|||
|
3 1.2558086032 34.1722903957
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.506336895508724
|
|||
|
@@ 1 2 -197.397795662116550
|
|||
|
@@ 1 3 -197.209078573974693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6507 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4471
|
|||
|
|
|||
|
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 | 55 | | -0.695505 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.695505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.032217 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.032217 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046103 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0370 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1376 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8254
|
|||
|
|
|||
|
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 | 55 | | 0.660815 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.660815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.043982 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062336 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9387
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4291
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.945691 |
|
|||
|
| 1 1 | 2 2 | 15 | | -0.200006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.040306 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.045653 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.045653 |
|
|||
|
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.038631 |
|
|||
|
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.037681 |
|
|||
|
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.037681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036229
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
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 0.8944429458 24.3390306525
|
|||
|
2 0.9318468912 25.3568437825
|
|||
|
3 1.1826534288 32.1816368396
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.570444231352695
|
|||
|
@@ 1 2 -197.533040285925296
|
|||
|
@@ 1 3 -197.282233748322426
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3962 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2865 % / 0.3174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8301
|
|||
|
|
|||
|
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 | 55 | | 0.682178 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.682178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199395
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1828 % / 0.5665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5092
|
|||
|
|
|||
|
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 | 55 | | 0.697585 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.697585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0499 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2548 % / 0.6953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2105
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.943802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.023203 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.023203 |
|
|||
|
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.022549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9446
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199048
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019494
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.6112033848 16.6316901348
|
|||
|
2 1.1524006150 31.3584158984
|
|||
|
3 1.2869462240 35.0195881586
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.853683792349187
|
|||
|
@@ 2 2 -197.312486562175224
|
|||
|
@@ 2 3 -197.177940953178194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9277 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6169
|
|||
|
|
|||
|
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 | 38 | | 0.979869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039182 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051738 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.071304 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.037511 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056062 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3088
|
|||
|
|
|||
|
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 | 39 | | 0.890431 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.382735 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.016163 |
|
|||
|
| 5 1 6 1 | 9 11 1 1 | 46 11 | 586 | 0.014021 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.007158 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | 1130 | -0.013407 |
|
|||
|
| 4 3 3 3 | 3 6 1 1 | 30 39 | 2082 | -0.006779 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | 1878 | 0.013407 |
|
|||
|
| 5 3 6 3 | 6 6 1 1 | 43 39 | 2095 | 0.006566 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | 0.010948 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | 0.011388 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | 2653 | 0.008902 |
|
|||
|
| 2 5 1 5 | 3 10 2 1 | 10 50 | 2656 | 0.007349 |
|
|||
|
| 2 5 1 5 | 7 11 1 1 | 7 51 | 2707 | 0.027251 |
|
|||
|
| 2 5 1 5 | 1 11 2 1 | 8 51 | 2708 | 0.010689 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | 2714 | 0.021851 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.013879 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | 2815 | 0.009507 |
|
|||
|
| 2 5 1 5 | 2 13 2 1 | 9 53 | 2817 | 0.006446 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | 2822 | 0.010041 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.008346 |
|
|||
|
| 1 5 2 5 | 6 8 1 1 | 20 48 | 2558 | -0.008784 |
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.017383 |
|
|||
|
| 1 5 2 5 | 12 9 1 1 | 26 49 | 2618 | -0.007879 |
|
|||
|
| 1 5 2 5 | 6 10 1 1 | 20 50 | 2666 | 0.009625 |
|
|||
|
| 1 5 2 5 | 7 10 1 1 | 21 50 | 2667 | 0.010859 |
|
|||
|
| 1 5 2 5 | 1 11 1 1 | 15 51 | 2715 | 0.006565 |
|
|||
|
| 1 5 2 5 | 2 13 1 1 | 16 53 | 2824 | 0.006270 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | 2829 | 0.007363 |
|
|||
|
| 1 5 2 5 | 7 14 1 1 | 21 54 | 2883 | 0.006698 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.028267 |
|
|||
|
| 6 5 5 5 | 4 8 1 1 | 34 48 | 2572 | 0.007297 |
|
|||
|
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.010433 |
|
|||
|
| 6 5 5 5 | 4 9 1 1 | 34 49 | 2626 | -0.011588 |
|
|||
|
| 6 5 5 5 | 5 9 1 1 | 35 49 | 2627 | -0.014923 |
|
|||
|
| 6 5 5 5 | 6 9 1 1 | 36 49 | 2628 | -0.006770 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | 2679 | 0.013572 |
|
|||
|
| 6 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.013393 |
|
|||
|
| 6 5 5 5 | 6 13 1 1 | 36 53 | 2844 | 0.007258 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.007333 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.018545 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.025022 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | 2686 | 0.017719 |
|
|||
|
| 5 5 6 5 | 10 10 1 1 | 47 50 | 2693 | 0.007975 |
|
|||
|
| 5 5 6 5 | 11 10 1 1 | 48 50 | 2694 | -0.017025 |
|
|||
|
| 5 5 6 5 | 12 12 1 1 | 49 52 | 2803 | 0.010143 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | 2850 | 0.012509 |
|
|||
|
| 5 5 6 5 | 12 14 1 1 | 49 54 | 2911 | 0.008505 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.012463 |
|
|||
|
| 8 5 7 5 | 1 12 1 1 | 52 52 | 2806 | -0.008250 |
|
|||
|
| 2 6 1 6 | 3 3 2 1 | 10 57 | 3034 | 0.007551 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | 3510 | 0.013879 |
|
|||
|
| 6 3 7 1 | 3 3 1 2 | 33 10 | 4038 | -0.007183 |
|
|||
|
| 4 7 1 5 | 2 5 1 1 | 2 35 | 4932 | 0.008524 |
|
|||
|
| 3 7 2 5 | 6 1 1 1 | 12 31 | 4794 | 0.006770 |
|
|||
|
| 7 7 6 5 | 2 5 1 1 | 25 35 | 4955 | 0.010365 |
|
|||
|
| 7 7 6 5 | 3 5 1 1 | 26 35 | 4956 | -0.007084 |
|
|||
|
| 7 7 6 5 | 4 5 1 1 | 27 35 | 4957 | 0.008438 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 10 20 | 6706 | -0.009312 |
|
|||
|
| 6 5 1 1 | 4 6 2 2 | 11 20 | 6707 | -0.011798 |
|
|||
|
| 6 5 1 1 | 5 6 2 2 | 12 20 | 6708 | -0.019832 |
|
|||
|
| 6 5 1 1 | 2 7 1 2 | 2 21 | 6752 | 0.007646 |
|
|||
|
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.022422 |
|
|||
|
| 6 5 1 1 | 5 7 2 2 | 12 21 | 6762 | 0.020207 |
|
|||
|
| 6 5 1 1 | 6 7 2 2 | 13 21 | 6763 | -0.009894 |
|
|||
|
| 6 5 1 1 | 6 8 1 2 | 6 22 | 6810 | -0.008593 |
|
|||
|
| 6 5 1 1 | 6 8 2 2 | 13 22 | 6817 | -0.007161 |
|
|||
|
| 5 5 2 1 | 1 6 1 2 | 15 20 | 6711 | -0.007143 |
|
|||
|
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.020429 |
|
|||
|
| 5 5 2 1 | 12 6 1 2 | 26 20 | 6722 | 0.014769 |
|
|||
|
| 5 5 2 1 | 14 6 1 2 | 28 20 | 6724 | 0.009555 |
|
|||
|
| 5 5 2 1 | 1 7 1 2 | 15 21 | 6765 | -0.006423 |
|
|||
|
| 5 5 2 1 | 4 7 1 2 | 18 21 | 6768 | -0.016999 |
|
|||
|
| 5 5 2 1 | 5 7 1 2 | 19 21 | 6769 | 0.016061 |
|
|||
|
| 5 5 2 1 | 6 7 1 2 | 20 21 | 6770 | -0.008526 |
|
|||
|
| 5 5 2 1 | 12 7 1 2 | 26 21 | 6776 | -0.011926 |
|
|||
|
| 5 5 2 1 | 13 7 1 2 | 27 21 | 6777 | -0.012246 |
|
|||
|
| 5 5 2 1 | 13 8 1 2 | 27 22 | 6831 | 0.012203 |
|
|||
|
| 2 5 5 1 | 7 6 1 2 | 38 20 | 6734 | -0.022221 |
|
|||
|
| 2 5 5 1 | 2 8 1 2 | 33 22 | 6837 | -0.008235 |
|
|||
|
| 2 5 5 1 | 3 8 1 2 | 34 22 | 6838 | 0.008076 |
|
|||
|
| 1 5 6 1 | 1 6 1 2 | 39 20 | 6735 | -0.007114 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | 6741 | -0.015876 |
|
|||
|
| 1 5 6 1 | 2 7 1 2 | 40 21 | 6790 | 0.007564 |
|
|||
|
| 4 5 7 1 | 1 6 1 2 | 52 20 | 6748 | -0.017265 |
|
|||
|
| 4 5 7 1 | 2 7 1 2 | 53 21 | 6803 | -0.012259 |
|
|||
|
| 6 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.010569 |
|
|||
|
| 6 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.007335 |
|
|||
|
| 5 1 2 5 | 8 10 1 1 | 22 52 | 8446 | -0.009489 |
|
|||
|
| 5 1 2 5 | 10 12 1 1 | 24 54 | 8556 | 0.010325 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | 8563 | 0.009855 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.026378 |
|
|||
|
| 2 1 5 5 | 2 8 1 1 | 33 50 | 8349 | 0.018479 |
|
|||
|
| 2 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.011034 |
|
|||
|
| 2 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.006600 |
|
|||
|
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | 0.009939 |
|
|||
|
| 1 1 6 5 | 9 7 1 1 | 47 49 | 8309 | 0.011675 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.012362 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | 8356 | 0.015426 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.007289 |
|
|||
|
| 6 2 1 6 | 6 1 2 1 | 13 56 | 8653 | -0.013926 |
|
|||
|
| 6 2 1 6 | 7 1 2 1 | 14 56 | 8654 | -0.009433 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | 8701 | -0.006829 |
|
|||
|
| 1 2 6 6 | 2 1 1 1 | 40 56 | 8680 | 0.006786 |
|
|||
|
| 1 2 6 6 | 5 3 1 1 | 43 58 | 8791 | 0.006483 |
|
|||
|
| 4 2 7 6 | 3 1 1 1 | 54 56 | 8694 | -0.006371 |
|
|||
|
| 5 3 2 7 | 11 4 1 1 | 25 66 | 9205 | 0.009489 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.014391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197534
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2309
|
|||
|
|
|||
|
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 | 15 | | 0.237944 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.944856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.053767 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.046393 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.041353 |
|
|||
|
| 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.046366 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196443
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037555
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.5860179724 15.9463602008
|
|||
|
2 1.0916003868 29.7039575300
|
|||
|
3 1.2554516385 34.1625768936
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.878869204775583
|
|||
|
@@ 2 2 -197.373286790332543
|
|||
|
@@ 2 3 -197.209435538620596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0656 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2530 % / 0.6813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2969
|
|||
|
|
|||
|
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 | 38 | | 0.984833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.033876 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.023543 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199063
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1712 % / 0.5520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7161
|
|||
|
|
|||
|
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 | 39 | | 0.874518 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.415263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006098 |
|
|||
|
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.004696 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.006435 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003428 |
|
|||
|
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006731 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004262 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005306 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004270 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006517 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004270 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006517 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004184 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.007071 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.004622 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.006893 |
|
|||
|
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.004366 |
|
|||
|
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.003711 |
|
|||
|
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004684 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003637 |
|
|||
|
| 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003546 |
|
|||
|
| 2 5 1 5 | 3 10 2 1 | 10 50 | (-) 2656 | -0.003402 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.007689 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.011247 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | -0.003480 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.006718 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004730 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005048 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004478 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005087 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.004948 |
|
|||
|
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.007290 |
|
|||
|
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.007561 |
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.004715 |
|
|||
|
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009067 |
|
|||
|
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003466 |
|
|||
|
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004354 |
|
|||
|
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005403 |
|
|||
|
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004414 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.003968 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003772 |
|
|||
|
| 1 5 2 5 | 8 13 1 1 | 22 53 | (-) 2830 | 0.003465 |
|
|||
|
| 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003430 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.006320 |
|
|||
|
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004626 |
|
|||
|
| 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004761 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009030 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008157 |
|
|||
|
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.003769 |
|
|||
|
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003841 |
|
|||
|
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004811 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.003888 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004488 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.006865 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.011518 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.012294 |
|
|||
|
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003693 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006350 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009019 |
|
|||
|
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004371 |
|
|||
|
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003645 |
|
|||
|
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005243 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005647 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006363 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005403 |
|
|||
|
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004174 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003480 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.006718 |
|
|||
|
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007216 |
|
|||
|
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004110 |
|
|||
|
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003645 |
|
|||
|
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.004691 |
|
|||
|
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.004996 |
|
|||
|
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004094 |
|
|||
|
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.007748 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004684 |
|
|||
|
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008234 |
|
|||
|
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003781 |
|
|||
|
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.012717 |
|
|||
|
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009448 |
|
|||
|
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005671 |
|
|||
|
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004629 |
|
|||
|
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.005856 |
|
|||
|
| 5 5 2 1 | 1 6 1 2 | 15 20 | (-) 6711 | 0.003474 |
|
|||
|
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.008860 |
|
|||
|
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.006615 |
|
|||
|
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004627 |
|
|||
|
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.008600 |
|
|||
|
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007473 |
|
|||
|
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004201 |
|
|||
|
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003672 |
|
|||
|
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.010170 |
|
|||
|
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004233 |
|
|||
|
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.009884 |
|
|||
|
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004445 |
|
|||
|
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004376 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.005812 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.007872 |
|
|||
|
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.005687 |
|
|||
|
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004045 |
|
|||
|
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.008815 |
|
|||
|
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005442 |
|
|||
|
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004598 |
|
|||
|
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007136 |
|
|||
|
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005228 |
|
|||
|
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004889 |
|
|||
|
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004061 |
|
|||
|
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004455 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004543 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004771 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.005096 |
|
|||
|
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.003920 |
|
|||
|
| 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003482 |
|
|||
|
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003649 |
|
|||
|
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.010327 |
|
|||
|
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.007781 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.008127 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.004925 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006613 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.003667 |
|
|||
|
| 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003505 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003657 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | (-) 8701 | 0.003425 |
|
|||
|
| 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | 0.003576 |
|
|||
|
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004061 |
|
|||
|
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.004881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199275
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2653 % / 0.8546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3964
|
|||
|
|
|||
|
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 | 15 | | 0.562531 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.761106 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.235242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.023432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198877
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021165
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.6112033848 16.6316901348
|
|||
|
2 1.1524006150 31.3584158984
|
|||
|
3 1.2869462240 35.0195881586
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.853683792349159
|
|||
|
@@ 3 2 -197.312486562175224
|
|||
|
@@ 3 3 -197.177940953178165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9277 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6169
|
|||
|
|
|||
|
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 | 41 | | 0.979869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051738 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056062 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.071304 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.037511 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5491 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4509 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3088
|
|||
|
|
|||
|
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 | 42 | | 0.890431 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.382735 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | 994 | 0.013407 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.007158 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.016163 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | 1334 | 0.013407 |
|
|||
|
| 5 1 7 1 | 6 11 1 1 | 46 11 | 586 | 0.014021 |
|
|||
|
| 1 3 3 3 | 13 6 1 1 | 30 39 | 2082 | -0.006779 |
|
|||
|
| 5 3 7 3 | 10 6 1 1 | 50 39 | 2102 | 0.006566 |
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.008346 |
|
|||
|
| 3 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.008784 |
|
|||
|
| 3 5 1 5 | 7 13 1 1 | 7 53 | 2815 | -0.007879 |
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.017383 |
|
|||
|
| 3 5 1 5 | 1 14 2 1 | 8 54 | 2870 | 0.009625 |
|
|||
|
| 3 5 1 5 | 2 14 2 1 | 9 54 | 2871 | 0.010859 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | 2558 | 0.013879 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.018545 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.028267 |
|
|||
|
| 1 5 3 5 | 12 12 1 1 | 29 52 | 2783 | 0.007297 |
|
|||
|
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.010433 |
|
|||
|
| 1 5 3 5 | 5 13 1 1 | 22 53 | 2830 | -0.011588 |
|
|||
|
| 1 5 3 5 | 6 13 1 1 | 23 53 | 2831 | -0.014923 |
|
|||
|
| 1 5 3 5 | 7 13 1 1 | 24 53 | 2832 | 0.006770 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | 2883 | 0.017719 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | 2890 | 0.013572 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.007333 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.012463 |
|
|||
|
| 7 5 5 5 | 5 14 1 1 | 35 54 | 2897 | 0.007975 |
|
|||
|
| 7 5 5 5 | 6 14 1 1 | 36 54 | 2898 | -0.017025 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | 0.011388 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | 0.010948 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.025022 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | 2857 | 0.008902 |
|
|||
|
| 5 5 7 5 | 12 13 1 1 | 52 53 | 2860 | 0.007349 |
|
|||
|
| 5 5 7 5 | 9 14 1 1 | 49 54 | 2911 | 0.021851 |
|
|||
|
| 5 5 7 5 | 10 14 1 1 | 50 54 | 2912 | 0.006565 |
|
|||
|
| 3 6 1 6 | 2 1 1 1 | 2 55 | 2918 | 0.027251 |
|
|||
|
| 3 6 1 6 | 3 1 1 1 | 3 55 | 2919 | 0.010689 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | 3026 | 0.009507 |
|
|||
|
| 3 6 1 6 | 4 3 1 1 | 4 57 | 3028 | 0.006446 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | 3033 | 0.007363 |
|
|||
|
| 4 6 2 6 | 2 4 1 1 | 16 58 | 3094 | 0.006698 |
|
|||
|
| 1 6 3 6 | 6 3 1 1 | 23 57 | 3047 | 0.012509 |
|
|||
|
| 1 6 3 6 | 13 3 1 1 | 30 57 | 3054 | 0.013393 |
|
|||
|
| 7 6 5 6 | 7 2 1 1 | 37 56 | 3007 | 0.010143 |
|
|||
|
| 7 6 5 6 | 1 3 1 1 | 31 57 | 3055 | 0.007258 |
|
|||
|
| 8 6 6 6 | 3 2 1 1 | 40 56 | 3010 | -0.008250 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | 2966 | 0.013879 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | 3019 | 0.010041 |
|
|||
|
| 5 6 7 6 | 11 2 1 1 | 51 56 | 3021 | 0.006270 |
|
|||
|
| 5 6 7 6 | 4 4 1 1 | 44 58 | 3122 | 0.008505 |
|
|||
|
| 5 6 7 6 | 12 6 1 1 | 52 60 | 3238 | 0.007551 |
|
|||
|
| 4 1 1 2 | 1 7 1 1 | 1 21 | 4413 | -0.007183 |
|
|||
|
| 3 6 2 5 | 3 1 1 1 | 9 31 | 4791 | 0.006770 |
|
|||
|
| 3 5 2 6 | 1 8 1 1 | 7 45 | 5307 | 0.008524 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | 5330 | 0.010365 |
|
|||
|
| 6 5 7 6 | 1 8 1 1 | 31 45 | 5331 | -0.007084 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | 5332 | 0.008438 |
|
|||
|
| 7 5 1 1 | 1 10 1 2 | 1 24 | 6913 | -0.009312 |
|
|||
|
| 7 5 1 1 | 2 10 1 2 | 2 24 | 6914 | -0.011798 |
|
|||
|
| 7 5 1 1 | 3 10 1 2 | 3 24 | 6915 | -0.019832 |
|
|||
|
| 7 5 1 1 | 6 10 1 2 | 6 24 | 6918 | -0.007143 |
|
|||
|
| 7 5 1 1 | 2 11 1 2 | 2 25 | 6968 | -0.016999 |
|
|||
|
| 7 5 1 1 | 3 11 1 2 | 3 25 | 6969 | 0.016061 |
|
|||
|
| 7 5 1 1 | 4 11 1 2 | 4 25 | 6970 | -0.008526 |
|
|||
|
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.022422 |
|
|||
|
| 7 5 1 1 | 3 11 2 2 | 10 25 | 6976 | 0.020207 |
|
|||
|
| 7 5 1 1 | 4 11 2 2 | 11 25 | 6977 | -0.009894 |
|
|||
|
| 7 5 1 1 | 6 11 2 2 | 13 25 | 6979 | -0.006423 |
|
|||
|
| 7 5 1 1 | 4 12 1 2 | 4 26 | 7024 | -0.007161 |
|
|||
|
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.020429 |
|
|||
|
| 8 5 2 1 | 3 10 1 2 | 17 24 | 6929 | 0.014769 |
|
|||
|
| 8 5 2 1 | 3 11 1 2 | 17 25 | 6983 | -0.011926 |
|
|||
|
| 8 5 2 1 | 3 12 1 2 | 17 26 | 7037 | -0.008235 |
|
|||
|
| 5 5 3 1 | 2 10 1 2 | 19 24 | 6931 | 0.009555 |
|
|||
|
| 5 5 3 1 | 12 10 1 2 | 29 24 | 6941 | -0.015876 |
|
|||
|
| 5 5 3 1 | 1 11 1 2 | 18 25 | 6984 | -0.012246 |
|
|||
|
| 5 5 3 1 | 14 11 1 2 | 31 25 | 6997 | 0.007564 |
|
|||
|
| 5 5 3 1 | 1 12 1 2 | 18 26 | 7038 | 0.008076 |
|
|||
|
| 5 5 3 1 | 8 12 1 2 | 25 26 | 7045 | 0.012203 |
|
|||
|
| 3 5 5 1 | 5 10 1 2 | 36 24 | 6948 | -0.022221 |
|
|||
|
| 3 5 5 1 | 6 10 1 2 | 37 24 | 6949 | -0.007114 |
|
|||
|
| 1 5 7 1 | 2 10 1 2 | 43 24 | 6955 | -0.017265 |
|
|||
|
| 1 5 7 1 | 6 10 1 2 | 47 24 | 6959 | 0.007646 |
|
|||
|
| 1 5 7 1 | 3 11 1 2 | 44 25 | 7010 | -0.008593 |
|
|||
|
| 1 5 7 1 | 10 11 1 2 | 51 25 | 7017 | -0.012259 |
|
|||
|
| 7 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.010569 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.012362 |
|
|||
|
| 5 1 3 5 | 7 12 1 1 | 24 54 | 8556 | 0.015426 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.026378 |
|
|||
|
| 5 1 3 5 | 14 12 1 1 | 31 54 | 8563 | 0.018479 |
|
|||
|
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.009939 |
|
|||
|
| 3 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.011675 |
|
|||
|
| 1 1 7 5 | 5 7 1 1 | 46 49 | 8308 | 0.009489 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.007289 |
|
|||
|
| 7 2 1 6 | 6 1 2 1 | 13 56 | 8653 | 0.009489 |
|
|||
|
| 7 2 1 6 | 1 3 1 1 | 1 58 | 8749 | -0.007335 |
|
|||
|
| 7 2 1 6 | 4 5 1 1 | 4 60 | 8860 | -0.013926 |
|
|||
|
| 7 2 1 6 | 5 5 1 1 | 5 60 | 8861 | -0.009433 |
|
|||
|
| 8 2 2 6 | 1 3 1 1 | 15 58 | 8763 | 0.009855 |
|
|||
|
| 5 2 3 6 | 11 2 1 1 | 28 57 | 8722 | 0.011034 |
|
|||
|
| 5 2 3 6 | 12 2 1 1 | 29 57 | 8723 | 0.006600 |
|
|||
|
| 5 2 3 6 | 5 3 1 1 | 22 58 | 8770 | 0.010325 |
|
|||
|
| 5 2 3 6 | 14 5 1 1 | 31 60 | 8887 | 0.006786 |
|
|||
|
| 3 2 5 6 | 3 7 1 1 | 34 62 | 8998 | 0.006483 |
|
|||
|
| 1 2 7 6 | 4 5 1 1 | 45 60 | 8901 | -0.006829 |
|
|||
|
| 1 2 7 6 | 11 5 1 1 | 52 60 | 8908 | -0.006371 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.014391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197534
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2309
|
|||
|
|
|||
|
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 | 18 | | 0.237944 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.944856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.053767 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.041353 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.046393 |
|
|||
|
| 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.046366 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196443
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037555
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.5860179724 15.9463602008
|
|||
|
2 1.0916003868 29.7039575300
|
|||
|
3 1.2554516385 34.1625768936
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.878869204775555
|
|||
|
@@ 3 2 -197.373286790332543
|
|||
|
@@ 3 3 -197.209435538620568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0656 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2530 % / 0.6813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2969
|
|||
|
|
|||
|
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 | 41 | | 0.984833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028054 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.033876 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.023543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199063
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.7040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2768 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1712 % / 0.5520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7161
|
|||
|
|
|||
|
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 | 42 | | 0.874518 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.415263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006098 |
|
|||
|
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.004696 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004270 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006517 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004262 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005306 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.006435 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003428 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004270 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006517 |
|
|||
|
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006731 |
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.004948 |
|
|||
|
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007290 |
|
|||
|
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.007561 |
|
|||
|
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003466 |
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.004715 |
|
|||
|
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004354 |
|
|||
|
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005403 |
|
|||
|
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004414 |
|
|||
|
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009067 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003480 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.006718 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.011518 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.006320 |
|
|||
|
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004626 |
|
|||
|
| 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004761 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006350 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009019 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009030 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008157 |
|
|||
|
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.003769 |
|
|||
|
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003841 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.003888 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004488 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005403 |
|
|||
|
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004371 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.004622 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.006893 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004184 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.007071 |
|
|||
|
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.004366 |
|
|||
|
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.003711 |
|
|||
|
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004684 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.012294 |
|
|||
|
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003693 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003637 |
|
|||
|
| 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003546 |
|
|||
|
| 5 5 7 5 | 12 13 1 1 | 52 53 | (-) 2860 | -0.003402 |
|
|||
|
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.011247 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004730 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005048 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.003968 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003772 |
|
|||
|
| 3 6 1 6 | 3 3 2 1 | 10 57 | (-) 3034 | 0.003465 |
|
|||
|
| 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003430 |
|
|||
|
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006363 |
|
|||
|
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004811 |
|
|||
|
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003645 |
|
|||
|
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005243 |
|
|||
|
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004174 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | 0.003480 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.006718 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004478 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005087 |
|
|||
|
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.004691 |
|
|||
|
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007216 |
|
|||
|
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004110 |
|
|||
|
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003645 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.006865 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.004996 |
|
|||
|
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004094 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.007689 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.007748 |
|
|||
|
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005647 |
|
|||
|
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004684 |
|
|||
|
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008234 |
|
|||
|
| 7 5 1 1 | 6 10 1 2 | 6 24 | (-) 6918 | 0.003474 |
|
|||
|
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.008600 |
|
|||
|
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007473 |
|
|||
|
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004201 |
|
|||
|
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.012717 |
|
|||
|
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009448 |
|
|||
|
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005671 |
|
|||
|
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.005856 |
|
|||
|
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.008860 |
|
|||
|
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.006615 |
|
|||
|
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003672 |
|
|||
|
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004445 |
|
|||
|
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004627 |
|
|||
|
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.007872 |
|
|||
|
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.005687 |
|
|||
|
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004376 |
|
|||
|
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.010170 |
|
|||
|
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004233 |
|
|||
|
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.009884 |
|
|||
|
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004045 |
|
|||
|
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.008815 |
|
|||
|
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003781 |
|
|||
|
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004629 |
|
|||
|
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005442 |
|
|||
|
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004598 |
|
|||
|
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004889 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.008127 |
|
|||
|
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006613 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.005096 |
|
|||
|
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.003920 |
|
|||
|
| 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003482 |
|
|||
|
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.010327 |
|
|||
|
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.007781 |
|
|||
|
| 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.003667 |
|
|||
|
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004061 |
|
|||
|
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007136 |
|
|||
|
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005228 |
|
|||
|
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004061 |
|
|||
|
| 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | 0.003505 |
|
|||
|
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004771 |
|
|||
|
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003649 |
|
|||
|
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004455 |
|
|||
|
| 1 2 7 6 | 4 5 1 1 | 45 60 | (-) 8901 | 0.003425 |
|
|||
|
| 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | 0.003576 |
|
|||
|
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.005812 |
|
|||
|
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.004881 |
|
|||
|
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.004925 |
|
|||
|
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004543 |
|
|||
|
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199275
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2653 % / 0.8546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3964
|
|||
|
|
|||
|
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 | 18 | | 0.562531 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.761106 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.235242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.023432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198877
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021165
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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 0.9547308612 25.9795482812
|
|||
|
2 0.9585499451 26.0834708403
|
|||
|
3 1.3721330033 37.3376383400
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.510156315970136
|
|||
|
@@ 4 2 -197.506337232079630
|
|||
|
@@ 4 3 -197.092754173868485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4239 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1496
|
|||
|
|
|||
|
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 | 31 | | 0.693772 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.693773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040729 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040729 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040729 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197407
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1501 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8386
|
|||
|
|
|||
|
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 | 31 | | 0.693720 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.693720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.049050 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042932 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.042932 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197130
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.3376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9403
|
|||
|
|
|||
|
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 | 14 | | 0.682665 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.682665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.079879 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.067712 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.067712 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.079879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193855
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049198
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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 0.9318500562 25.3569299058
|
|||
|
2 0.9551223060 25.9902000356
|
|||
|
3 1.3612450064 37.0413608730
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.533037120953111
|
|||
|
@@ 4 2 -197.509764871187286
|
|||
|
@@ 4 3 -197.103642170769717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2508 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1827 % / 0.5665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5096
|
|||
|
|
|||
|
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 | 31 | | 0.697584 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.697585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019169 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1491 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1909 % / 0.6600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7947
|
|||
|
|
|||
|
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 | 31 | | 0.700011 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.700011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023354 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.0414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4920 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3123 % / 1.1957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0815
|
|||
|
|
|||
|
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 | 14 | | 0.695765 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.695766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.033833 |
|
|||
|
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.033833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198486
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024560
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
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 0.7099685202 19.3192261800
|
|||
|
2 0.7533018674 20.4983865395
|
|||
|
3 1.1666989042 31.7474921402
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.754918656976400
|
|||
|
@@ 5 2 -197.711585309784226
|
|||
|
@@ 5 3 -197.298188272945083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2880 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9894
|
|||
|
|
|||
|
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 | 56 | | -0.696295 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.696295 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046709 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.048941 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046709 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.048941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197269
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7693
|
|||
|
|
|||
|
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 | 56 | | 0.694254 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.694254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046280 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.047398 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046280 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197062
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5318 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2757
|
|||
|
|
|||
|
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 | 15 | | 0.966759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.051034 |
|
|||
|
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.044868 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.052102 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.052102 |
|
|||
|
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.047862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196501
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037246
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
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 0.6629751592 18.0404717775
|
|||
|
2 0.6929208631 18.8553358318
|
|||
|
3 1.1321332380 30.8069125172
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.801912018013098
|
|||
|
@@ 5 2 -197.771966314110273
|
|||
|
@@ 5 3 -197.332753939127088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2226 % / 0.4805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8836
|
|||
|
|
|||
|
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 | 56 | | 0.698113 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.698113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020344 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020344 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199296
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2064 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1973 % / 0.5963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1807
|
|||
|
|
|||
|
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 | 56 | | 0.702252 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.702252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020724 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199205
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9876 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3021 % / 0.7103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8882
|
|||
|
|
|||
|
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 | 15 | | 0.964675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.020219 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.022536 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.026369 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.022536 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.026369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198985
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020124
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.6387527060 17.3813452986
|
|||
|
2 0.7929800248 21.5780841263
|
|||
|
3 1.2804550087 34.8429532043
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.826134471151363
|
|||
|
@@ 6 2 -197.671907152347273
|
|||
|
@@ 6 3 -197.184432168507698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8415
|
|||
|
|
|||
|
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 | 39 | | 0.974878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.037081 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.039712 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064726 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197132
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5803
|
|||
|
|
|||
|
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 | 40 | | 0.970967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.071750 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.053972 |
|
|||
|
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037215 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.039011 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196864
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.8430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0461
|
|||
|
|
|||
|
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 | 15 | | 0.960895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.064888 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104490 |
|
|||
|
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.050287 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.071573 |
|
|||
|
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.057189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194158
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047987
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.6196510506 16.8615628152
|
|||
|
2 0.7829174186 21.3042666832
|
|||
|
3 1.2635226661 34.3822007247
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.845236126526260
|
|||
|
@@ 6 2 -197.681969758534166
|
|||
|
@@ 6 3 -197.201364511088002
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2263 % / 0.6133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8674
|
|||
|
|
|||
|
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 | 39 | | 0.989189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.020914 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028752 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2283 % / 0.6895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3902
|
|||
|
|
|||
|
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 | 40 | | 0.986860 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.032304 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.021485 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.027848 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4210 % / 1.3903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3628
|
|||
|
|
|||
|
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 | 15 | | 0.970810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.033752 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.050529 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.035891 |
|
|||
|
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.028681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198180
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026916
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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 0.6387527060 17.3813452986
|
|||
|
2 0.7929800248 21.5780841263
|
|||
|
3 1.2804550087 34.8429532043
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.826134471151363
|
|||
|
@@ 7 2 -197.671907152347245
|
|||
|
@@ 7 3 -197.184432168507698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8415
|
|||
|
|
|||
|
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 | 42 | | 0.974878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.037081 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.039712 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046689 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197132
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5803
|
|||
|
|
|||
|
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 | 43 | | 0.970967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037215 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.039011 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036329 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.053972 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.071750 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196864
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.8430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0461
|
|||
|
|
|||
|
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 | 18 | | 0.960895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104490 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.064888 |
|
|||
|
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.050287 |
|
|||
|
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.057189 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.071573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194158
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047987
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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 0.6196510506 16.8615628152
|
|||
|
2 0.7829174186 21.3042666832
|
|||
|
3 1.2635226661 34.3822007247
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.845236126526231
|
|||
|
@@ 7 2 -197.681969758534137
|
|||
|
@@ 7 3 -197.201364511088002
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2263 % / 0.6133 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8674
|
|||
|
|
|||
|
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 | 42 | | 0.989189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.020914 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024140 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2283 % / 0.6895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3902
|
|||
|
|
|||
|
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 | 43 | | 0.986860 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.021485 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020091 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.027848 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.032304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4210 % / 1.3903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3628
|
|||
|
|
|||
|
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 | 18 | | 0.970810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.050529 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.033752 |
|
|||
|
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.028681 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.035891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198180
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026916
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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 0.7099682726 19.3192194426
|
|||
|
2 0.7132777277 19.4092742970
|
|||
|
3 1.5770718401 42.9143077675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.754918904570815
|
|||
|
@@ 8 2 -197.751609449463956
|
|||
|
@@ 8 3 -196.887815337076148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2880 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9894
|
|||
|
|
|||
|
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 | 31 | | 0.696294 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.696295 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043800 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036433 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.036433 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197269
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1314
|
|||
|
|
|||
|
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 | 31 | | 0.696575 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.696578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.043379 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.034751 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034751 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.9143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0789 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9211 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0281
|
|||
|
|
|||
|
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 | 31 | | 0.006597 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.010113 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.006597 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.010113 |
|
|||
|
| 6 3 | 1 1 | 14 | | -0.015098 |
|
|||
|
| 7 2 | 1 1 | 7 | | -0.015070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.651854 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.651833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9223
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199921
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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 0.6929212200 18.8553455451
|
|||
|
2 0.7151348021 19.4598078614
|
|||
|
3 1.5700667309 42.7236890506
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.771965957152048
|
|||
|
@@ 8 2 -197.749752375088036
|
|||
|
@@ 8 3 -196.894820446240089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2064 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1973 % / 0.5963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1809
|
|||
|
|
|||
|
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 | 31 | | 0.702252 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.702252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020693 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199205
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1416 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2141 % / 0.6443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7467
|
|||
|
|
|||
|
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 | 31 | | 0.702757 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.702757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020864 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.7237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1422 % / 99.2845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0759
|
|||
|
|
|||
|
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 | 14 | | -0.052026 |
|
|||
|
| 7 2 | 1 1 | 7 | | -0.052053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.670865 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.671124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199426
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 68
|
|||
|
Number of t2 amplitudes : 12107
|
|||
|
Total number of amplitudes in ccsd : 12175
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -198.4648871771697145
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -198.4746642209910590
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -198.4744978548844188
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -198.4745929144489764
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -198.4746107352424929
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -198.4746085336273325
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -198.4746085681739203
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -198.4746086175136099
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -198.4746086091624306
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -198.474608609162
|
|||
|
Final 2-norm of the CC vector function: 1.95500938D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.9837607432
|
|||
|
|
|||
|
Total RSTAR energy: -198.4648871772
|
|||
|
|
|||
|
Total CC3 energy: -198.4746086092
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 12175
|
|||
|
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= 1.255809
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9605224268 26.1371447967
|
|||
|
2 1.0682023683 29.0672650574
|
|||
|
3 1.2557819475 34.1715650587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.514086182408334
|
|||
|
@@ 1 2 -197.406406240875810
|
|||
|
@@ 1 3 -197.218826661613974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9253
|
|||
|
|
|||
|
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 | 55 | | -0.693954 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.693954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034817 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034817 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052628 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197211
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4148 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1858
|
|||
|
|
|||
|
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 | 55 | | 0.658884 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.658884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051794 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075679 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9377
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4451 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.940815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.043890 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.056176 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.056176 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.054086 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.054086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042684
|
|||
|
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= 1.255782
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.960522 26.137144
|
|||
|
2 1.068202 29.067263
|
|||
|
3 1.255782 34.171564
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.218826708287509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9253
|
|||
|
|
|||
|
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 | 55 | | -0.693954 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.693954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034817 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034817 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052628 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197211
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4148 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5852 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1858
|
|||
|
|
|||
|
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 | 55 | | 0.658884 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.658884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051794 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075679 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9377
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4451 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.940815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.043890 |
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.056176 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.056176 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.054086 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.054086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042684
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.068202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.960331 26.131930
|
|||
|
2 1.067912 29.059356
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.067912
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.960330 26.131918
|
|||
|
2 1.067911 29.059337
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.406697576369169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1319 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2501 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9469
|
|||
|
|
|||
|
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 | 55 | | -0.694026 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.694026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034681 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034681 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052285 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2138
|
|||
|
|
|||
|
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 | 55 | | 0.659096 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.659096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051371 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.074895 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051371 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9379
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037673
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.960330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.960230 26.129200
|
|||
|
|
|||
|
Converged root to diff. 0.000100 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -197.514378153451815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9583
|
|||
|
|
|||
|
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 | 55 | | -0.694063 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.694063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034611 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034611 |
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052109 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197241
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033104
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 24282
|
|||
|
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= 1.182653
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8977854363 24.4299844440
|
|||
|
2 0.9344077317 25.4265277968
|
|||
|
3 1.1842306289 32.2245546353
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -197.576823172908604
|
|||
|
@@ 1 2 -197.540200877432994
|
|||
|
@@ 1 3 -197.290377980295517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3513 % / 0.3618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7998
|
|||
|
|
|||
|
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 | 55 | | 0.681911 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.681911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1094 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2151 % / 0.6755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5494
|
|||
|
|
|||
|
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 | 55 | | 0.697032 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.697032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199107
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2246 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 0.8569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1400
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.943592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.027649 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.027649 |
|
|||
|
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.024672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9447
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198814
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021752
|
|||
|
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= 1.184231
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.897789 24.430076
|
|||
|
2 0.934411 25.426621
|
|||
|
3 1.184235 32.224665
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -197.290373906183589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3513 % / 0.3618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7998
|
|||
|
|
|||
|
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 | 55 | | 0.681911 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.681911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1094 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2151 % / 0.6755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5494
|
|||
|
|
|||
|
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 | 55 | | 0.697032 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.697032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199107
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3260 % / 0.8569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1400
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 14 | | 0.943592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.027649 |
|
|||
|
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.027649 |
|
|||
|
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.024672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9447
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198814
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021752
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.934411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.897461 24.421161
|
|||
|
2 0.934123 25.418785
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.934123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.897461 24.421146
|
|||
|
2 0.934123 25.418770
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -197.540485963553294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2935 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3470 % / 0.3595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8548
|
|||
|
|
|||
|
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 | 55 | | 0.681937 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.681937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199292
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1179 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.6689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6001
|
|||
|
|
|||
|
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 | 55 | | 0.697067 |
|
|||
|
| 7 7 | 1 1 | 62 | | -0.697067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.039884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018784
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.897461
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.897425 24.420167
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -197.577183966833246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2944 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3465 % / 0.3592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8624
|
|||
|
|
|||
|
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 | 55 | | 0.681939 |
|
|||
|
| 7 7 | 1 1 | 62 | | 0.681939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199293
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016800
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 1.286946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6147615872 16.7285137463
|
|||
|
2 1.1519616948 31.3464722711
|
|||
|
3 1.2877959605 35.0427106660
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.859847021982745
|
|||
|
@@ 2 2 -197.322646914409717
|
|||
|
@@ 2 3 -197.186812648632952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9304
|
|||
|
|
|||
|
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 | 38 | | 0.975270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045189 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.059273 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.086212 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.044033 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.070477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0570 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7427
|
|||
|
|
|||
|
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 | 39 | | 0.887039 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.384552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037738 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2433 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4747
|
|||
|
|
|||
|
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 | 15 | | 0.278877 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.927311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.054116 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.048633 |
|
|||
|
| 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.048976 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.073533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195185
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043620
|
|||
|
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= 1.287796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.614764 16.728585
|
|||
|
2 1.151962 31.346470
|
|||
|
3 1.287797 35.042740
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.186811579785484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9304
|
|||
|
|
|||
|
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 | 38 | | 0.975270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045189 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.059273 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.086212 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.044033 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.070477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0570 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7427
|
|||
|
|
|||
|
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 | 39 | | 0.887039 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.384552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037738 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2433 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4747
|
|||
|
|
|||
|
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 | 15 | | 0.278876 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.927312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 |
|
|||
|
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.054116 |
|
|||
|
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.048633 |
|
|||
|
| 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.048976 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.073533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195185
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043620
|
|||
|
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= 1.151962
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.614446 16.719915
|
|||
|
2 1.152006 31.347680
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.322602535564897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0881 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9561
|
|||
|
|
|||
|
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 | 38 | | 0.975478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.044932 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058972 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.085512 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.043762 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.069771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0755 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7614
|
|||
|
|
|||
|
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 | 39 | | 0.887225 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.384328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037274 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034202
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.614446
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.613483 16.693716
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.613483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.613481 16.693664
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -197.861127737085752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2137 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7863 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0409
|
|||
|
|
|||
|
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 | 38 | | 0.976141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.044094 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057989 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.083275 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.042878 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.067532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196177
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038917
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 1.255452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5901366894 16.0584361930
|
|||
|
2 1.0912920366 29.6955668945
|
|||
|
3 1.2549139298 34.1479450936
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.884471919714088
|
|||
|
@@ 2 2 -197.383316572514900
|
|||
|
@@ 2 3 -197.219694679385498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7887 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3314 % / 0.8799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0309
|
|||
|
|
|||
|
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 | 38 | | 0.983211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022035 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041267 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.030212 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2014 % / 0.6568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7483
|
|||
|
|
|||
|
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 | 39 | | 0.872538 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.418578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006710 |
|
|||
|
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005018 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007639 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003713 |
|
|||
|
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007006 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004876 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005991 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004481 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006852 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004481 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006852 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004868 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008499 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005675 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008332 |
|
|||
|
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005259 |
|
|||
|
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004087 |
|
|||
|
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003799 |
|
|||
|
| 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003716 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008778 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012728 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007008 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004978 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005222 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004696 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005332 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006183 |
|
|||
|
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008070 |
|
|||
|
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008344 |
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005184 |
|
|||
|
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009562 |
|
|||
|
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003808 |
|
|||
|
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004823 |
|
|||
|
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005970 |
|
|||
|
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004674 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004109 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003943 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008801 |
|
|||
|
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.005013 |
|
|||
|
| 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009776 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008794 |
|
|||
|
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004025 |
|
|||
|
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003991 |
|
|||
|
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004918 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004879 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005734 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009937 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015881 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013812 |
|
|||
|
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003850 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006947 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009862 |
|
|||
|
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004728 |
|
|||
|
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003772 |
|
|||
|
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005487 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005930 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006625 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005958 |
|
|||
|
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004258 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007008 |
|
|||
|
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007686 |
|
|||
|
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004396 |
|
|||
|
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003778 |
|
|||
|
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005216 |
|
|||
|
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006753 |
|
|||
|
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004855 |
|
|||
|
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008906 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004889 |
|
|||
|
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008484 |
|
|||
|
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 |
|
|||
|
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013933 |
|
|||
|
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009974 |
|
|||
|
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005844 |
|
|||
|
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004801 |
|
|||
|
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006099 |
|
|||
|
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009495 |
|
|||
|
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007115 |
|
|||
|
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004782 |
|
|||
|
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009401 |
|
|||
|
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007976 |
|
|||
|
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004321 |
|
|||
|
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003804 |
|
|||
|
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011050 |
|
|||
|
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004496 |
|
|||
|
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010418 |
|
|||
|
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004728 |
|
|||
|
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004688 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006220 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008341 |
|
|||
|
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006108 |
|
|||
|
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004453 |
|
|||
|
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009376 |
|
|||
|
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005709 |
|
|||
|
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 |
|
|||
|
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007960 |
|
|||
|
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005784 |
|
|||
|
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006116 |
|
|||
|
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004366 |
|
|||
|
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004688 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004814 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005024 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.007061 |
|
|||
|
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004381 |
|
|||
|
| 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003982 |
|
|||
|
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003883 |
|
|||
|
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011800 |
|
|||
|
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008853 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011466 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005591 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007451 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004508 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004174 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005384 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003779 |
|
|||
|
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004366 |
|
|||
|
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005387 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4515 % / 1.6236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8696
|
|||
|
|
|||
|
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 | 15 | | 0.618752 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.707239 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.239730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.060963 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.037106 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.044584 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028810
|
|||
|
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= 1.254914
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.590134 16.058369
|
|||
|
2 1.091292 29.695561
|
|||
|
3 1.254913 34.147911
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -197.219695925999559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7887 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3314 % / 0.8799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0309
|
|||
|
|
|||
|
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 | 38 | | 0.983211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022035 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041267 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.030212 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2014 % / 0.6568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7483
|
|||
|
|
|||
|
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 | 39 | | 0.872538 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.418578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006710 |
|
|||
|
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005018 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007639 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003713 |
|
|||
|
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007006 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004876 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005991 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004481 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006852 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004481 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006852 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004868 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008499 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005675 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008332 |
|
|||
|
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005259 |
|
|||
|
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004087 |
|
|||
|
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003799 |
|
|||
|
| 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003716 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008778 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012728 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007008 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004978 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005222 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004696 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005332 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006183 |
|
|||
|
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008070 |
|
|||
|
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008344 |
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005184 |
|
|||
|
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009562 |
|
|||
|
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003808 |
|
|||
|
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004823 |
|
|||
|
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005970 |
|
|||
|
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004674 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004109 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003943 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008801 |
|
|||
|
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.005013 |
|
|||
|
| 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009776 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008794 |
|
|||
|
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004025 |
|
|||
|
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003991 |
|
|||
|
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004918 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004879 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005734 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009937 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015881 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013812 |
|
|||
|
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003850 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006947 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009862 |
|
|||
|
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004728 |
|
|||
|
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003772 |
|
|||
|
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005487 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005930 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006625 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005958 |
|
|||
|
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004258 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007008 |
|
|||
|
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007686 |
|
|||
|
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004396 |
|
|||
|
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003778 |
|
|||
|
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005216 |
|
|||
|
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006753 |
|
|||
|
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004855 |
|
|||
|
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008906 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004889 |
|
|||
|
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008484 |
|
|||
|
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 |
|
|||
|
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013933 |
|
|||
|
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009974 |
|
|||
|
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005844 |
|
|||
|
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004801 |
|
|||
|
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006099 |
|
|||
|
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009495 |
|
|||
|
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007115 |
|
|||
|
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004782 |
|
|||
|
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009401 |
|
|||
|
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007976 |
|
|||
|
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004321 |
|
|||
|
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003804 |
|
|||
|
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011050 |
|
|||
|
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004496 |
|
|||
|
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010418 |
|
|||
|
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004728 |
|
|||
|
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004688 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006220 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008341 |
|
|||
|
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006108 |
|
|||
|
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004453 |
|
|||
|
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009376 |
|
|||
|
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005709 |
|
|||
|
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 |
|
|||
|
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007960 |
|
|||
|
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005784 |
|
|||
|
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006116 |
|
|||
|
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004366 |
|
|||
|
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004688 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004814 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005024 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.007061 |
|
|||
|
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004381 |
|
|||
|
| 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003982 |
|
|||
|
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003883 |
|
|||
|
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011800 |
|
|||
|
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008853 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011466 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005591 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007451 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004508 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004174 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005384 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003779 |
|
|||
|
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004366 |
|
|||
|
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005387 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4515 % / 1.6236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8696
|
|||
|
|
|||
|
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 | 15 | | 0.618752 |
|
|||
|
| 2 1 | 1 2 | 8 | | 0.707239 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.239730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.060963 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.037106 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.044584 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028810
|
|||
|
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= 1.091292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.589744 16.047745
|
|||
|
2 1.091340 29.696860
|
|||
|
|
|||
|
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -197.383269044994591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3272 % / 0.8693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0873
|
|||
|
|
|||
|
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 | 38 | | 0.983304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.021880 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.040866 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029820 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198800
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021877
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1475 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2001 % / 0.6524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7842
|
|||
|
|
|||
|
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 | 39 | | 0.872671 |
|
|||
|
| 5 6 | 3 1 | 40 | | 0.418324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006692 |
|
|||
|
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005010 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007589 |
|
|||
|
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003699 |
|
|||
|
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007001 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004847 |
|
|||
|
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005961 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004477 |
|
|||
|
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006846 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004477 |
|
|||
|
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006846 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004840 |
|
|||
|
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008428 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005620 |
|
|||
|
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008262 |
|
|||
|
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005221 |
|
|||
|
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004069 |
|
|||
|
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 |
|
|||
|
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003795 |
|
|||
|
| 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003712 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008741 |
|
|||
|
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012678 |
|
|||
|
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007003 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004972 |
|
|||
|
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005217 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004691 |
|
|||
|
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005326 |
|
|||
|
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006123 |
|
|||
|
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008053 |
|
|||
|
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008323 |
|
|||
|
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005158 |
|
|||
|
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009552 |
|
|||
|
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003786 |
|
|||
|
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004814 |
|
|||
|
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005956 |
|
|||
|
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004669 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004108 |
|
|||
|
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003938 |
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008630 |
|
|||
|
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004997 |
|
|||
|
| 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009761 |
|
|||
|
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008781 |
|
|||
|
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004020 |
|
|||
|
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003990 |
|
|||
|
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004916 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004830 |
|
|||
|
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005671 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009731 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015612 |
|
|||
|
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013753 |
|
|||
|
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003848 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006933 |
|
|||
|
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009841 |
|
|||
|
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004720 |
|
|||
|
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003769 |
|
|||
|
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005481 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005925 |
|
|||
|
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006621 |
|
|||
|
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005931 |
|
|||
|
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004256 |
|
|||
|
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007003 |
|
|||
|
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007675 |
|
|||
|
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004389 |
|
|||
|
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003777 |
|
|||
|
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005196 |
|
|||
|
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006658 |
|
|||
|
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004829 |
|
|||
|
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008867 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004884 |
|
|||
|
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008481 |
|
|||
|
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 |
|
|||
|
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013901 |
|
|||
|
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009962 |
|
|||
|
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005842 |
|
|||
|
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004796 |
|
|||
|
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006094 |
|
|||
|
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009481 |
|
|||
|
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007106 |
|
|||
|
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004780 |
|
|||
|
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009378 |
|
|||
|
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007965 |
|
|||
|
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004320 |
|
|||
|
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003802 |
|
|||
|
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011032 |
|
|||
|
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004490 |
|
|||
|
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010404 |
|
|||
|
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004725 |
|
|||
|
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004681 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006208 |
|
|||
|
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008328 |
|
|||
|
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006098 |
|
|||
|
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004444 |
|
|||
|
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009361 |
|
|||
|
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005701 |
|
|||
|
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004816 |
|
|||
|
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007937 |
|
|||
|
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005771 |
|
|||
|
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006068 |
|
|||
|
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004359 |
|
|||
|
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004683 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004808 |
|
|||
|
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005019 |
|
|||
|
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.006963 |
|
|||
|
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004367 |
|
|||
|
| 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003958 |
|
|||
|
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003878 |
|
|||
|
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011755 |
|
|||
|
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008824 |
|
|||
|
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011277 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005572 |
|
|||
|
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007425 |
|
|||
|
| 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004431 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004078 |
|
|||
|
| 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005269 |
|
|||
|
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003777 |
|
|||
|
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004359 |
|
|||
|
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005374 |
|
|||
|
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003693
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.589744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588820 16.022612
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588820
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588817 16.022536
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -197.885791242192312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8401 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3167 % / 0.8431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2314
|
|||
|
|
|||
|
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 | 38 | | 0.983536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.039841 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.028843 |
|
|||
|
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.033628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021539
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 1.286946
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6147615872 16.7285137463
|
|||
|
2 1.1519616948 31.3464722711
|
|||
|
3 1.2877959605 35.0427106660
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.859847021982745
|
|||
|
@@ 3 2 -197.322646914409717
|
|||
|
@@ 3 3 -197.186812648632952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9304
|
|||
|
|
|||
|
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 | 41 | | 0.975270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.059273 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.070477 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.086212 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.044033 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0570 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7427
|
|||
|
|
|||
|
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 | 42 | | 0.887039 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.384552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037738 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2433 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4747
|
|||
|
|
|||
|
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 | 18 | | 0.278877 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.927311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.048633 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.054116 |
|
|||
|
| 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.048976 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.073533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195185
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043620
|
|||
|
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= 1.287796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.614764 16.728585
|
|||
|
2 1.151962 31.346470
|
|||
|
3 1.287797 35.042740
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.186811579785513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9304
|
|||
|
|
|||
|
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 | 41 | | 0.975270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.059273 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.070477 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.086212 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.044033 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0570 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9430 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7427
|
|||
|
|
|||
|
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 | 42 | | 0.887039 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.384552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037738 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197035
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.0427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2433 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4747
|
|||
|
|
|||
|
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 | 18 | | 0.278876 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.927312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 |
|
|||
|
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.048633 |
|
|||
|
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.054116 |
|
|||
|
| 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.048976 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.073533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195185
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043620
|
|||
|
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= 1.151962
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.614446 16.719915
|
|||
|
2 1.152006 31.347680
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.322602535564897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0881 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9561
|
|||
|
|
|||
|
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 | 41 | | 0.975478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058972 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.069771 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.085512 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.043762 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.044932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0755 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7614
|
|||
|
|
|||
|
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 | 42 | | 0.887225 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.384328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037274 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034202
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.614446
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.613483 16.693716
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.613483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.613481 16.693664
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -197.861127737085752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2137 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7863 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0409
|
|||
|
|
|||
|
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 | 41 | | 0.976141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057989 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.067532 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.083275 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.042878 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.044094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196177
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038917
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 1.255452
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5901366894 16.0584361930
|
|||
|
2 1.0912920366 29.6955668945
|
|||
|
3 1.2549139298 34.1479450936
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.884471919714088
|
|||
|
@@ 3 2 -197.383316572514872
|
|||
|
@@ 3 3 -197.219694679385526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7887 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3314 % / 0.8799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0309
|
|||
|
|
|||
|
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 | 41 | | 0.983211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034998 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041267 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022035 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.030212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2014 % / 0.6568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7483
|
|||
|
|
|||
|
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 | 42 | | 0.872538 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.418578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006710 |
|
|||
|
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005018 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004481 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006852 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004876 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005991 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007639 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003713 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004481 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006852 |
|
|||
|
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007006 |
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006183 |
|
|||
|
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008070 |
|
|||
|
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008344 |
|
|||
|
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003808 |
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005184 |
|
|||
|
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004823 |
|
|||
|
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005970 |
|
|||
|
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004674 |
|
|||
|
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009562 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007008 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015881 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008801 |
|
|||
|
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.005013 |
|
|||
|
| 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006947 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009862 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009776 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008794 |
|
|||
|
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004025 |
|
|||
|
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003991 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004879 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005734 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005958 |
|
|||
|
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004728 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005675 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008332 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004868 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008499 |
|
|||
|
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005259 |
|
|||
|
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004087 |
|
|||
|
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013812 |
|
|||
|
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003850 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003799 |
|
|||
|
| 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003716 |
|
|||
|
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012728 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004978 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005222 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004109 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003943 |
|
|||
|
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006625 |
|
|||
|
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004918 |
|
|||
|
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003772 |
|
|||
|
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005487 |
|
|||
|
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004258 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007008 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004696 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005332 |
|
|||
|
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005216 |
|
|||
|
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007686 |
|
|||
|
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004396 |
|
|||
|
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003778 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009937 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006753 |
|
|||
|
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004855 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008778 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008906 |
|
|||
|
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005930 |
|
|||
|
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004889 |
|
|||
|
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008484 |
|
|||
|
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009401 |
|
|||
|
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007976 |
|
|||
|
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004321 |
|
|||
|
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013933 |
|
|||
|
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009974 |
|
|||
|
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005844 |
|
|||
|
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006099 |
|
|||
|
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009495 |
|
|||
|
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007115 |
|
|||
|
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003804 |
|
|||
|
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004728 |
|
|||
|
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004782 |
|
|||
|
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008341 |
|
|||
|
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006108 |
|
|||
|
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004688 |
|
|||
|
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011050 |
|
|||
|
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004496 |
|
|||
|
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010418 |
|
|||
|
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004453 |
|
|||
|
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009376 |
|
|||
|
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 |
|
|||
|
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004801 |
|
|||
|
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005709 |
|
|||
|
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 |
|
|||
|
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006116 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011466 |
|
|||
|
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007451 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.007061 |
|
|||
|
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004381 |
|
|||
|
| 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003982 |
|
|||
|
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011800 |
|
|||
|
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008853 |
|
|||
|
| 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005384 |
|
|||
|
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004366 |
|
|||
|
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007960 |
|
|||
|
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005784 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004508 |
|
|||
|
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004366 |
|
|||
|
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005024 |
|
|||
|
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003883 |
|
|||
|
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004688 |
|
|||
|
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006220 |
|
|||
|
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005387 |
|
|||
|
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005591 |
|
|||
|
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004814 |
|
|||
|
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003779 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004664 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4515 % / 1.6236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8696
|
|||
|
|
|||
|
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 | 18 | | 0.618752 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.707239 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.239730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.044584 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.060963 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.037106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028810
|
|||
|
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= 1.254914
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.590134 16.058369
|
|||
|
2 1.091292 29.695561
|
|||
|
3 1.254913 34.147911
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -197.219695925999559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7887 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3314 % / 0.8799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0309
|
|||
|
|
|||
|
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 | 41 | | 0.983211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034998 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041267 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022035 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.030212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2014 % / 0.6568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7483
|
|||
|
|
|||
|
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 | 42 | | 0.872538 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.418578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006710 |
|
|||
|
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005018 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004481 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006852 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004876 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005991 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007639 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003713 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004481 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006852 |
|
|||
|
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007006 |
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006183 |
|
|||
|
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008070 |
|
|||
|
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008344 |
|
|||
|
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003808 |
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005184 |
|
|||
|
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004823 |
|
|||
|
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005970 |
|
|||
|
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004674 |
|
|||
|
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009562 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007008 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015881 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008801 |
|
|||
|
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.005013 |
|
|||
|
| 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006947 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009862 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009776 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008794 |
|
|||
|
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004025 |
|
|||
|
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003991 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004879 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005734 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005958 |
|
|||
|
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004728 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005675 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008332 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004868 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008499 |
|
|||
|
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005259 |
|
|||
|
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004087 |
|
|||
|
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013812 |
|
|||
|
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003850 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003799 |
|
|||
|
| 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003716 |
|
|||
|
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012728 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004978 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005222 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004109 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003943 |
|
|||
|
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006625 |
|
|||
|
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004918 |
|
|||
|
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003772 |
|
|||
|
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005487 |
|
|||
|
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004258 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007008 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004696 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005332 |
|
|||
|
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005216 |
|
|||
|
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007686 |
|
|||
|
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004396 |
|
|||
|
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003778 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009937 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006753 |
|
|||
|
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004855 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008778 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008906 |
|
|||
|
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005930 |
|
|||
|
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004889 |
|
|||
|
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008484 |
|
|||
|
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009401 |
|
|||
|
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007976 |
|
|||
|
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004321 |
|
|||
|
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013933 |
|
|||
|
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009974 |
|
|||
|
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005844 |
|
|||
|
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006099 |
|
|||
|
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009495 |
|
|||
|
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007115 |
|
|||
|
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003804 |
|
|||
|
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004728 |
|
|||
|
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004782 |
|
|||
|
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008341 |
|
|||
|
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006108 |
|
|||
|
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004688 |
|
|||
|
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011050 |
|
|||
|
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004496 |
|
|||
|
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010418 |
|
|||
|
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004453 |
|
|||
|
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009376 |
|
|||
|
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 |
|
|||
|
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004801 |
|
|||
|
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005709 |
|
|||
|
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 |
|
|||
|
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006116 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011466 |
|
|||
|
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007451 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.007061 |
|
|||
|
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004381 |
|
|||
|
| 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003982 |
|
|||
|
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011800 |
|
|||
|
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008853 |
|
|||
|
| 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005384 |
|
|||
|
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004366 |
|
|||
|
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007960 |
|
|||
|
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005784 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004508 |
|
|||
|
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004366 |
|
|||
|
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005024 |
|
|||
|
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003883 |
|
|||
|
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004688 |
|
|||
|
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006220 |
|
|||
|
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005387 |
|
|||
|
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005591 |
|
|||
|
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004814 |
|
|||
|
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003779 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004664 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004174 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4515 % / 1.6236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8696
|
|||
|
|
|||
|
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 | 18 | | 0.618752 |
|
|||
|
| 3 1 | 1 2 | 8 | | 0.707239 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.239730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.044584 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.060963 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.037106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028810
|
|||
|
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= 1.091292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.589744 16.047745
|
|||
|
2 1.091340 29.696860
|
|||
|
|
|||
|
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -197.383269044994591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3272 % / 0.8693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0873
|
|||
|
|
|||
|
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 | 41 | | 0.983304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034606 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.040866 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.021880 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.029820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198800
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021877
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.6969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1475 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2001 % / 0.6524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7842
|
|||
|
|
|||
|
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 | 42 | | 0.872671 |
|
|||
|
| 5 7 | 3 1 | 43 | | 0.418324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006692 |
|
|||
|
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005010 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004477 |
|
|||
|
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006846 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004847 |
|
|||
|
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005961 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007589 |
|
|||
|
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003699 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004477 |
|
|||
|
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006846 |
|
|||
|
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007001 |
|
|||
|
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006123 |
|
|||
|
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008053 |
|
|||
|
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008323 |
|
|||
|
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003786 |
|
|||
|
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005158 |
|
|||
|
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004814 |
|
|||
|
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005956 |
|
|||
|
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004669 |
|
|||
|
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009552 |
|
|||
|
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007003 |
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015612 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008630 |
|
|||
|
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004997 |
|
|||
|
| 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006933 |
|
|||
|
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009841 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009761 |
|
|||
|
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008781 |
|
|||
|
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004020 |
|
|||
|
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003990 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004830 |
|
|||
|
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005671 |
|
|||
|
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005931 |
|
|||
|
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004720 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005620 |
|
|||
|
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008262 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004840 |
|
|||
|
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008428 |
|
|||
|
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005221 |
|
|||
|
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004069 |
|
|||
|
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 |
|
|||
|
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013753 |
|
|||
|
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003848 |
|
|||
|
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003795 |
|
|||
|
| 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003712 |
|
|||
|
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012678 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004972 |
|
|||
|
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005217 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004108 |
|
|||
|
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003938 |
|
|||
|
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006621 |
|
|||
|
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004916 |
|
|||
|
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003769 |
|
|||
|
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005481 |
|
|||
|
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004256 |
|
|||
|
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007003 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004691 |
|
|||
|
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005326 |
|
|||
|
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005196 |
|
|||
|
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007675 |
|
|||
|
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004389 |
|
|||
|
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003777 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009731 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006658 |
|
|||
|
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004829 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008741 |
|
|||
|
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008867 |
|
|||
|
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005925 |
|
|||
|
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004884 |
|
|||
|
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008481 |
|
|||
|
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009378 |
|
|||
|
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007965 |
|
|||
|
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004320 |
|
|||
|
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013901 |
|
|||
|
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009962 |
|
|||
|
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005842 |
|
|||
|
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006094 |
|
|||
|
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009481 |
|
|||
|
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007106 |
|
|||
|
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003802 |
|
|||
|
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004725 |
|
|||
|
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004780 |
|
|||
|
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008328 |
|
|||
|
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006098 |
|
|||
|
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004681 |
|
|||
|
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011032 |
|
|||
|
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004490 |
|
|||
|
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010404 |
|
|||
|
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004444 |
|
|||
|
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009361 |
|
|||
|
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 |
|
|||
|
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004796 |
|
|||
|
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005701 |
|
|||
|
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004816 |
|
|||
|
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006068 |
|
|||
|
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011277 |
|
|||
|
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007425 |
|
|||
|
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.006963 |
|
|||
|
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004367 |
|
|||
|
| 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003958 |
|
|||
|
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011755 |
|
|||
|
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008824 |
|
|||
|
| 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005269 |
|
|||
|
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004359 |
|
|||
|
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007937 |
|
|||
|
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005771 |
|
|||
|
| 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004431 |
|
|||
|
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004359 |
|
|||
|
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005019 |
|
|||
|
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003878 |
|
|||
|
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004683 |
|
|||
|
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006208 |
|
|||
|
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005374 |
|
|||
|
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005572 |
|
|||
|
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004808 |
|
|||
|
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003777 |
|
|||
|
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004575 |
|
|||
|
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199146
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003693
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.589744
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588820 16.022612
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588820
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588817 16.022536
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -197.885791242192312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8401 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3167 % / 0.8431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2314
|
|||
|
|
|||
|
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 | 41 | | 0.983536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.033628 |
|
|||
|
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.039841 |
|
|||
|
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.028843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021539
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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= 1.372133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9571865969 26.0463722486
|
|||
|
2 0.9606558740 26.1407760815
|
|||
|
3 1.3502387125 36.7418643812
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.517422012272220
|
|||
|
@@ 4 2 -197.513952735143960
|
|||
|
@@ 4 3 -197.124369896655764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6006
|
|||
|
|
|||
|
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 | 31 | | 0.691889 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.691889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.047327 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.047327 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047327 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196886
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3127
|
|||
|
|
|||
|
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 | 31 | | 0.691622 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.691622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.055721 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.049660 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049660 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.055721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196549
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.8870 %
|
|||
|
|
|||
|
Double Excitation Contribution : 69.1130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6685
|
|||
|
|
|||
|
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 | 14 | | 0.391613 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.391613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.700459 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.264349 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.264349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.111152
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166268
|
|||
|
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= 1.350239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.957159 26.045629
|
|||
|
2 0.960632 26.140129
|
|||
|
3 1.351014 36.762972
|
|||
|
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= 1.351014
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.957161 26.045663
|
|||
|
2 0.960633 26.140160
|
|||
|
3 1.350987 36.762237
|
|||
|
|
|||
|
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.123621220905278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9133 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0867 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6033
|
|||
|
|
|||
|
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 | 31 | | 0.691901 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.691901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.047291 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.047291 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047291 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5816 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3154
|
|||
|
|
|||
|
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 | 31 | | 0.691634 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.691634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.055684 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.049623 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049623 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.055684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196552
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.7622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 32.5341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 67.4659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6944
|
|||
|
|
|||
|
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 | 14 | | 0.401906 |
|
|||
|
| 3 2 | 1 1 | 7 | | 0.401906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.689684 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.262861 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.262861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.114077
|
|||
|
|
|||
|
Printed all double excitations greater than 0.164275
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.960633
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.956714 26.033518
|
|||
|
2 0.960232 26.129250
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.960232
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.956714 26.033505
|
|||
|
2 0.960232 26.129238
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.514376769489644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9626 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6501
|
|||
|
|
|||
|
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 | 31 | | 0.692081 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.692081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046587 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046587 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046587 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196939
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6379 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3613
|
|||
|
|
|||
|
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 | 31 | | 0.691838 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.691838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.054955 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048908 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048908 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.054955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196609
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036672
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.956714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.956709 26.033385
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -197.517899291655112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9626 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6501
|
|||
|
|
|||
|
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 | 31 | | 0.692081 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.692081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046587 |
|
|||
|
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046587 |
|
|||
|
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046587 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196939
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034856
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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= 1.361245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9346424686 25.4329153123
|
|||
|
2 0.9576939419 26.0601778096
|
|||
|
3 1.3108297437 35.6694917892
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -197.539966140553162
|
|||
|
@@ 4 2 -197.516914667224114
|
|||
|
@@ 4 3 -197.163778865481021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2165 % / 0.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5084
|
|||
|
|
|||
|
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 | 31 | | 0.697009 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.697009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022409 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199101
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9730 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2282 % / 0.7988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8168
|
|||
|
|
|||
|
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 | 31 | | 0.699355 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.699355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026773 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198970
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.6695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6676 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2835 % / 97.0488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1656
|
|||
|
|
|||
|
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 | 14 | | 0.115210 |
|
|||
|
| 3 2 | 1 1 | 7 | | -0.115210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.401485 |
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.814164 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.229737 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.229737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032666
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197314
|
|||
|
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= 1.310830
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.934576 25.431097
|
|||
|
2 0.957633 26.058518
|
|||
|
3 1.313862 35.752007
|
|||
|
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= 1.313862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.934583 25.431291
|
|||
|
2 0.957640 26.058714
|
|||
|
3 1.313683 35.747144
|
|||
|
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= 1.313683
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.934582 25.431279
|
|||
|
2 0.957640 26.058703
|
|||
|
3 1.313694 35.747423
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -197.160914935879418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4313 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1044 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2161 % / 0.6795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5195
|
|||
|
|
|||
|
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 | 31 | | 0.697019 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.697019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022370 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199102
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2277 % / 0.7970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8280
|
|||
|
|
|||
|
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 | 31 | | 0.699362 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.699362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026731 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198973
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.7474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.0931 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2809 % / 96.6260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1787
|
|||
|
|
|||
|
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 | 14 | | 0.124137 |
|
|||
|
| 3 2 | 1 1 | 7 | | -0.124137 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.351801 |
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.832419 |
|
|||
|
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.238129 |
|
|||
|
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.238129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.035174
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196883
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.957640
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.934150 25.419526
|
|||
|
2 0.957242 26.047879
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.957242
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.934150 25.419505
|
|||
|
2 0.957241 26.047858
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -197.517367406818266
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2134 % / 0.6694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5961
|
|||
|
|
|||
|
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 | 31 | | 0.697064 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.697064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022047 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199115
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2247 % / 0.7844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9043
|
|||
|
|
|||
|
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 | 31 | | 0.699418 |
|
|||
|
| 7 6 | 1 1 | 24 | | -0.699418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026385 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020091
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.934150
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.934128 25.418920
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -197.540480457760367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4189 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1179 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.6688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6005
|
|||
|
|
|||
|
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 | 31 | | 0.697067 |
|
|||
|
| 7 6 | 1 1 | 24 | | 0.697067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022034 |
|
|||
|
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018784
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11962
|
|||
|
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= 1.166699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7124396491 19.3864690171
|
|||
|
2 0.7556118134 20.5612433683
|
|||
|
3 1.1686898469 31.8016684454
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.762168960099473
|
|||
|
@@ 5 2 -197.718996795753242
|
|||
|
@@ 5 3 -197.305918762294141
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4394
|
|||
|
|
|||
|
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 | 56 | | -0.694268 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.694268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038107 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051705 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055550 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051705 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038107 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.055550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4407 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2054
|
|||
|
|
|||
|
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 | 56 | | 0.691999 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.691999 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037988 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051741 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.054360 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051741 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037988 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196408
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4776 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5948
|
|||
|
|
|||
|
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 | 15 | | 0.961315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.058089 |
|
|||
|
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.048272 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.064106 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.064106 |
|
|||
|
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.053223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042532
|
|||
|
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= 1.168690
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.712443 19.386567
|
|||
|
2 0.755616 20.561363
|
|||
|
3 1.168695 31.801795
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.305914094486496
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4394
|
|||
|
|
|||
|
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 | 56 | | -0.694268 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.694268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038107 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051705 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055550 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051705 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038107 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.055550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196703
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4407 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2054
|
|||
|
|
|||
|
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 | 56 | | 0.691999 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.691999 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037988 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051741 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.054360 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051741 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037988 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196408
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4776 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5948
|
|||
|
|
|||
|
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 | 15 | | 0.961315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.058089 |
|
|||
|
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.048272 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.064106 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.064106 |
|
|||
|
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.053223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042532
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.755616
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.711919 19.372313
|
|||
|
2 0.754975 20.543902
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.754975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.711919 19.372289
|
|||
|
2 0.754973 20.543872
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.719635175493437
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7889 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4901
|
|||
|
|
|||
|
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 | 56 | | -0.694479 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.694479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.037280 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051194 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.054810 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051194 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037280 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054810 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196763
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2583
|
|||
|
|
|||
|
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 | 56 | | 0.692248 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.692248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051165 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053559 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051165 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.053559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196479
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037366
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.711919
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.711876 19.371143
|
|||
|
|
|||
|
Converged root to diff. 0.000042 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.762732163646717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4947
|
|||
|
|
|||
|
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 | 56 | | -0.694499 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.694499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.037219 |
|
|||
|
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051147 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.054752 |
|
|||
|
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051147 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037219 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035810
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 23855
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.132133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6664956495 18.1362691941
|
|||
|
2 0.6958433862 18.9348617329
|
|||
|
3 1.1346404236 30.8751365075
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.808112959614448
|
|||
|
@@ 5 2 -197.778765222922971
|
|||
|
@@ 5 3 -197.339968185532825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1466 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2700 % / 0.5834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7784
|
|||
|
|
|||
|
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 | 56 | | 0.697601 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.697601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018679 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023871 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018679 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2401 % / 0.7246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1319
|
|||
|
|
|||
|
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 | 56 | | 0.701615 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.701615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020448 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024435 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020448 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3999 % / 0.9078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6874
|
|||
|
|
|||
|
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 | 15 | | 0.963290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.027926 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.032094 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.027926 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.032094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198688
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022871
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.134640
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.666503 18.136457
|
|||
|
2 0.695850 18.935050
|
|||
|
3 1.134649 30.875373
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -197.339959489171520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1466 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2700 % / 0.5834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7784
|
|||
|
|
|||
|
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 | 56 | | 0.697601 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.697601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018679 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023871 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018679 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2401 % / 0.7246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1319
|
|||
|
|
|||
|
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 | 56 | | 0.701615 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.701615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020448 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024435 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020448 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.8754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3999 % / 0.9078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6874
|
|||
|
|
|||
|
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 | 15 | | 0.963290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.027926 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.032094 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.027926 |
|
|||
|
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.032094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198688
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022871
|
|||
|
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= 0.695850
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.665848 18.118646
|
|||
|
2 0.695251 18.918736
|
|||
|
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= 0.695251
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.665847 18.118611
|
|||
|
2 0.695250 18.918701
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.779359109099687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1186 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1633 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2647 % / 0.5721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8864
|
|||
|
|
|||
|
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 | 56 | | 0.697659 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.697659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023451 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2354 % / 0.7105 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2333
|
|||
|
|
|||
|
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 | 56 | | 0.701683 |
|
|||
|
| 3 7 | 1 1 | 63 | | -0.701683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020086 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023993 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020086 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.023993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019451
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.665847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.665813 18.117702
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.808795288958976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1642 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2644 % / 0.5714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8926
|
|||
|
|
|||
|
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 | 56 | | 0.697663 |
|
|||
|
| 3 7 | 1 1 | 63 | | 0.697663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023430 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018284
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 1.280455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6411839331 17.4475023520
|
|||
|
2 0.7955579079 21.6482318919
|
|||
|
3 1.2743867172 34.6778265936
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.833424676094268
|
|||
|
@@ 6 2 -197.679050701309450
|
|||
|
@@ 6 3 -197.200221891970813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2517
|
|||
|
|
|||
|
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 | 39 | | 0.971859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041740 |
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038018 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044526 |
|
|||
|
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038315 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.076213 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.056882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9564
|
|||
|
|
|||
|
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 | 40 | | 0.967280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.084209 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.065569 |
|
|||
|
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042482 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.044149 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196050
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.3510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.6490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6279
|
|||
|
|
|||
|
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 | 15 | | 0.924031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.145471 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.220327 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.087958 |
|
|||
|
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.071266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071131
|
|||
|
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= 1.274387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.641171 17.447149
|
|||
|
2 0.795548 21.647971
|
|||
|
3 1.274410 34.678466
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.200198378584020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2517
|
|||
|
|
|||
|
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 | 39 | | 0.971858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041740 |
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038018 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044526 |
|
|||
|
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038314 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.076213 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.056881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0900 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9574
|
|||
|
|
|||
|
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 | 40 | | 0.967287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.084189 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.065548 |
|
|||
|
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042474 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.044140 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196051
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.3770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.6230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6310
|
|||
|
|
|||
|
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 | 15 | | 0.924173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.145170 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.219979 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.087928 |
|
|||
|
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.071232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071058
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.795548
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640478 17.428292
|
|||
|
2 0.794857 21.629149
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.794857
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640477 17.428263
|
|||
|
2 0.794856 21.629119
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -197.679753101552535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3162
|
|||
|
|
|||
|
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 | 39 | | 0.972230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041201 |
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037391 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043922 |
|
|||
|
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037657 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.074636 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196553
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0272
|
|||
|
|
|||
|
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 | 40 | | 0.967762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.082512 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.063906 |
|
|||
|
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.041848 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043488 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039019
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.640477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640303 17.423525
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.640303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640303 17.423518
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -197.834306078408162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6043 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3337
|
|||
|
|
|||
|
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 | 39 | | 0.972336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041055 |
|
|||
|
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037222 |
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043758 |
|
|||
|
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037479 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.074221 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036855
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 1.263523
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6226581138 16.9433891654
|
|||
|
2 0.7862198145 21.3941294462
|
|||
|
3 1.2582519693 34.2387777696
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.851950495388252
|
|||
|
@@ 6 2 -197.688388794648233
|
|||
|
@@ 6 3 -197.216356639862283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9620 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2796 % / 0.7584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7641
|
|||
|
|
|||
|
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 | 39 | | 0.988256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023822 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.034127 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022394 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.029203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2900 % / 0.8712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2260
|
|||
|
|
|||
|
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 | 40 | | 0.985780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038361 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.026757 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033641 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022751 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7449 % / 3.1831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9455
|
|||
|
|
|||
|
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 | 15 | | 0.960614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.077406 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.107849 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.045408 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.050093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039638
|
|||
|
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= 1.258252
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.622641 16.942921
|
|||
|
2 0.786201 21.393615
|
|||
|
3 1.258235 34.238323
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -197.216373350444997
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9620 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2796 % / 0.7584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7641
|
|||
|
|
|||
|
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 | 39 | | 0.988256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023822 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.034127 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022394 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.029203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2900 % / 0.8712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2260
|
|||
|
|
|||
|
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 | 40 | | 0.985780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038361 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.026757 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033641 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022751 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7449 % / 3.1831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9455
|
|||
|
|
|||
|
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 | 15 | | 0.960615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.077406 |
|
|||
|
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.107849 |
|
|||
|
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.045408 |
|
|||
|
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.050093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039638
|
|||
|
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= 0.786201
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.621906 16.922917
|
|||
|
2 0.785451 21.373197
|
|||
|
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= 0.785451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.621904 16.922868
|
|||
|
2 0.785449 21.373141
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -197.689160093364791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9864 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 0.7404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8823
|
|||
|
|
|||
|
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 | 39 | | 0.988365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023462 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.033394 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021732 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2819 % / 0.8474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3571
|
|||
|
|
|||
|
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 | 40 | | 0.985916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.037531 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025982 |
|
|||
|
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.032835 |
|
|||
|
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022414 |
|
|||
|
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198868
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021253
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.621904
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.621703 16.917407
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.621703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.621703 16.917395
|
|||
|
|
|||
|
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 -197.852905780448737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9174 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2713 % / 0.7353 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 39 | | 0.988398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023358 |
|
|||
|
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.033189 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021552 |
|
|||
|
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020066
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 11448
|
|||
|
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= 1.280455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6411839331 17.4475023520
|
|||
|
2 0.7955579079 21.6482318919
|
|||
|
3 1.2743867172 34.6778265936
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.833424676094268
|
|||
|
@@ 7 2 -197.679050701309450
|
|||
|
@@ 7 3 -197.200221891970841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2517
|
|||
|
|
|||
|
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 | 42 | | 0.971859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041740 |
|
|||
|
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038315 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044526 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.056882 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038018 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.076213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9564
|
|||
|
|
|||
|
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 | 43 | | 0.967280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042482 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.044149 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040949 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.065569 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.084209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196050
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.3510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.6490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6279
|
|||
|
|
|||
|
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 | 18 | | 0.924031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.220327 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.145471 |
|
|||
|
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.071266 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.087958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071131
|
|||
|
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= 1.274387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.641171 17.447149
|
|||
|
2 0.795548 21.647971
|
|||
|
3 1.274410 34.678466
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.200198378584048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5011 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2517
|
|||
|
|
|||
|
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 | 42 | | 0.971858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041740 |
|
|||
|
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038314 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044526 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.056881 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038018 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.076213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0900 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9574
|
|||
|
|
|||
|
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 | 43 | | 0.967287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042474 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.044140 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040941 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.065548 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.084189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196051
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.3770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.6230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6310
|
|||
|
|
|||
|
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 | 18 | | 0.924173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.219979 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.145170 |
|
|||
|
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.071232 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.087928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186951
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071058
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.795548
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640478 17.428292
|
|||
|
2 0.794857 21.629149
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.794857
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640477 17.428263
|
|||
|
2 0.794856 21.629119
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -197.679753101552535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3162
|
|||
|
|
|||
|
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 | 42 | | 0.972230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041201 |
|
|||
|
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037657 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043922 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055398 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037391 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.074636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196553
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0272
|
|||
|
|
|||
|
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 | 43 | | 0.967762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.041848 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043488 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040375 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.063906 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.082512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196157
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039019
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.640477
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640303 17.423525
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.640303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640303 17.423518
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -197.834306078408162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6043 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3337
|
|||
|
|
|||
|
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 | 42 | | 0.972336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041055 |
|
|||
|
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037479 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043758 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055011 |
|
|||
|
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037222 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.074221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036855
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 22842
|
|||
|
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= 1.263523
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6226581138 16.9433891654
|
|||
|
2 0.7862198145 21.3941294462
|
|||
|
3 1.2582519693 34.2387777696
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.851950495388223
|
|||
|
@@ 7 2 -197.688388794648205
|
|||
|
@@ 7 3 -197.216356639862312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9620 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2796 % / 0.7584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7641
|
|||
|
|
|||
|
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 | 42 | | 0.988256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022394 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023822 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.029203 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.034127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2900 % / 0.8712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2260
|
|||
|
|
|||
|
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 | 43 | | 0.985780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.026757 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022751 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021629 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033641 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7449 % / 3.1831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9455
|
|||
|
|
|||
|
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 | 18 | | 0.960614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.107849 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.050093 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.077406 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.045408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039638
|
|||
|
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= 1.258252
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.622641 16.942921
|
|||
|
2 0.786201 21.393615
|
|||
|
3 1.258235 34.238323
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -197.216373350445025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9620 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2796 % / 0.7584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7641
|
|||
|
|
|||
|
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 | 42 | | 0.988256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022394 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023822 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.029203 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.034127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2900 % / 0.8712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2260
|
|||
|
|
|||
|
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 | 43 | | 0.985780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.026757 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022751 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021629 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033641 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.2383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0720 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7449 % / 3.1831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9455
|
|||
|
|
|||
|
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 | 18 | | 0.960615 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.107849 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.050093 |
|
|||
|
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.077406 |
|
|||
|
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.045408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039638
|
|||
|
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= 0.786201
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.621906 16.922917
|
|||
|
2 0.785451 21.373197
|
|||
|
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= 0.785451
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.621904 16.922868
|
|||
|
2 0.785449 21.373141
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -197.689160093364762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9864 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 0.7404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8823
|
|||
|
|
|||
|
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 | 42 | | 0.988365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021732 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023462 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028497 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.033394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2819 % / 0.8474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3571
|
|||
|
|
|||
|
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 | 43 | | 0.985916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025982 |
|
|||
|
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022414 |
|
|||
|
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021298 |
|
|||
|
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.032835 |
|
|||
|
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.037531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198868
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021253
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.621904
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.621703 16.917407
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.621703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.621703 16.917395
|
|||
|
|
|||
|
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 -197.852905780448737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9174 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2713 % / 0.7353 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 42 | | 0.988398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021552 |
|
|||
|
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023358 |
|
|||
|
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028301 |
|
|||
|
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.033189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198991
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020066
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 10938
|
|||
|
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= 1.577072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7131627273 19.4061449764
|
|||
|
2 0.7166332667 19.5005831580
|
|||
|
3 1.3242642086 36.0350621744
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.761445881874778
|
|||
|
@@ 8 2 -197.757975342457314
|
|||
|
@@ 8 3 -197.150344400611004
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6557 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3761
|
|||
|
|
|||
|
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 | 31 | | 0.693997 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.693997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.051729 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043973 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043973 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196627
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7955 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4960
|
|||
|
|
|||
|
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 | 31 | | 0.694349 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.694348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.051432 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.042190 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042190 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196769
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.0351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0190 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0138
|
|||
|
|
|||
|
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 | 31 | | 0.005823 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.006747 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.003613 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.005824 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.006748 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.003613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.668104 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.668052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9449
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002755
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199981
|
|||
|
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= 1.324264
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.712687 19.393213
|
|||
|
2 0.716141 19.487186
|
|||
|
3 1.342136 36.521372
|
|||
|
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= 1.342136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.712716 19.394000
|
|||
|
2 0.716171 19.488002
|
|||
|
3 1.340971 36.489678
|
|||
|
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= 1.340971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.712714 19.393935
|
|||
|
2 0.716168 19.487934
|
|||
|
3 1.341047 36.491756
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.133561199268968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4143
|
|||
|
|
|||
|
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 | 31 | | 0.694162 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.694162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.051096 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043350 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043350 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196674
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8395 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5354
|
|||
|
|
|||
|
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 | 31 | | 0.694507 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.694507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.050793 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041573 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041573 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.050793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196814
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0198 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0141
|
|||
|
|
|||
|
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 | 31 | | 0.005946 |
|
|||
|
| 2 7 | 2 1 | 32 | | 0.006892 |
|
|||
|
| 2 7 | 3 1 | 33 | | -0.003660 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.005947 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.006893 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.003660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.666972 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.666913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9433
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002814
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199980
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.716168
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.711878 19.371198
|
|||
|
2 0.715301 19.464322
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.715301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.711877 19.371166
|
|||
|
2 0.715299 19.464288
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -197.759309158241820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3712 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4945
|
|||
|
|
|||
|
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 | 31 | | 0.694497 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.694497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049829 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042122 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042122 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4643 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6182
|
|||
|
|
|||
|
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 | 31 | | 0.694831 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.694831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049521 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040354 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040354 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196905
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035048
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.711877
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.711873 19.371039
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.762736001063018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4945
|
|||
|
|
|||
|
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 | 31 | | 0.694497 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.694497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049829 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042122 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042122 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035811
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 21839
|
|||
|
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= 1.570067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6966806294 18.9576442779
|
|||
|
2 0.7186529689 19.5555420500
|
|||
|
3 1.2702277056 34.5646541299
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.777927979773779
|
|||
|
@@ 8 2 -197.755955640275289
|
|||
|
@@ 8 3 -197.204380903611934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0104 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2464 % / 0.7432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 31 | | 0.701527 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.701524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024632 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021312 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021312 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199008
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5555 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2716 % / 0.8050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5857
|
|||
|
|
|||
|
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 | 31 | | 0.701958 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.701958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024893 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022188 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022187 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198921
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.9087 % / 89.0598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0177
|
|||
|
|
|||
|
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 | 31 | | -0.006767 |
|
|||
|
| 2 7 | 2 1 | 32 | | -0.008811 |
|
|||
|
| 2 7 | 3 1 | 33 | | 0.005562 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.006768 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.008812 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.005562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.311683 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.630100 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.630100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9442
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003547
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199969
|
|||
|
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= 1.270228
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696075 18.941166
|
|||
|
2 0.718073 19.539773
|
|||
|
3 1.292201 35.162575
|
|||
|
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= 1.292201
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696113 18.942210
|
|||
|
2 0.718110 19.540766
|
|||
|
3 1.290739 35.122799
|
|||
|
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= 1.290739
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696109 18.942089
|
|||
|
2 0.718105 19.540643
|
|||
|
3 1.290837 35.125462
|
|||
|
|
|||
|
Converged root to diff. -0.000098 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -197.183771605440626
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0271 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2422 % / 0.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0888
|
|||
|
|
|||
|
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 | 31 | | 0.701585 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.701585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024267 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020957 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020957 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2667 % / 0.7913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6706
|
|||
|
|
|||
|
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 | 31 | | 0.702025 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.702025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024513 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021816 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021816 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.1255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0339 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.3274 % / 89.6387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0184
|
|||
|
|
|||
|
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 | 31 | | -0.007194 |
|
|||
|
| 2 7 | 2 1 | 32 | | -0.009067 |
|
|||
|
| 2 7 | 3 1 | 33 | | 0.005682 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.007194 |
|
|||
|
| 3 6 | 2 1 | 25 | | 0.009067 |
|
|||
|
| 3 6 | 3 1 | 26 | | -0.005682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.301585 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.630820 |
|
|||
|
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.630820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9419
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003683
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199966
|
|||
|
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= 0.718105
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.695276 18.919426
|
|||
|
2 0.717312 19.519048
|
|||
|
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= 0.717312
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.695274 18.919380
|
|||
|
2 0.717310 19.519001
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -197.757298510185763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0532 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2356 % / 0.7111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2286
|
|||
|
|
|||
|
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 | 31 | | 0.701680 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.701680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023703 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020413 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020413 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199051
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9712 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2590 % / 0.7698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8084
|
|||
|
|
|||
|
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 | 31 | | 0.702131 |
|
|||
|
| 3 6 | 1 1 | 24 | | -0.702131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023927 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021245 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021245 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020286
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.695274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.695252 18.918777
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.779356336313896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2354 % / 0.7105 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2331
|
|||
|
|
|||
|
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 | 31 | | 0.701684 |
|
|||
|
| 3 6 | 1 1 | 24 | | 0.701684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023687 |
|
|||
|
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020398 |
|
|||
|
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020398 |
|
|||
|
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199052
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019452
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.9837607432
|
|||
|
Total MP2 energy: -198.4583640111
|
|||
|
Total CC2 energy: -198.4601868765
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.9587375 | 26.08857 | 210418.558 | 97.92 |
|
|||
|
| ^1Ag | 2 | 1.0606792 | 28.86255 | 232792.180 | 97.21 |
|
|||
|
| ^1Ag | 3 | 1.2536751 | 34.11424 | 275149.880 | 97.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8946441 | 24.34451 | 196351.690 | 99.38 |
|
|||
|
| ^3Ag | 2 | 0.9313742 | 25.34398 | 204413.015 | 99.25 |
|
|||
|
| ^3Ag | 3 | 1.1824119 | 32.17506 | 259509.414 | 99.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6048560 | 16.45897 | 132750.557 | 96.92 |
|
|||
|
| ^1B3u | 2 | 1.1539962 | 31.40183 | 253272.892 | 98.01 |
|
|||
|
| ^1B3u | 3 | 1.2881581 | 35.05256 | 282718.020 | 97.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5802626 | 15.78975 | 127352.909 | 98.98 |
|
|||
|
| ^3B3u | 2 | 1.0947423 | 29.78945 | 240268.151 | 99.38 |
|
|||
|
| ^3B3u | 3 | 1.2569256 | 34.20269 | 275863.286 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6048560 | 16.45897 | 132750.557 | 96.92 |
|
|||
|
| ^1B2u | 2 | 1.1539962 | 31.40183 | 253272.892 | 98.01 |
|
|||
|
| ^1B2u | 3 | 1.2881581 | 35.05256 | 282718.020 | 97.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5802626 | 15.78975 | 127352.909 | 98.98 |
|
|||
|
| ^3B2u | 2 | 1.0947423 | 29.78945 | 240268.151 | 99.38 |
|
|||
|
| ^3B2u | 3 | 1.2569256 | 34.20269 | 275863.286 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9542795 | 25.96727 | 209440.137 | 97.68 |
|
|||
|
| ^1B1g | 2 | 0.9587375 | 26.08857 | 210418.560 | 97.51 |
|
|||
|
| ^1B1g | 3 | 1.3735263 | 37.37555 | 301454.180 | 95.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9313740 | 25.34398 | 204412.963 | 99.25 |
|
|||
|
| ^3B1g | 2 | 0.9552424 | 25.99347 | 209651.465 | 99.17 |
|
|||
|
| ^3B1g | 3 | 1.3599155 | 37.00518 | 298466.954 | 98.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.7090148 | 19.29328 | 155610.769 | 97.55 |
|
|||
|
| ^1B1u | 2 | 0.7499513 | 20.40721 | 164595.290 | 97.27 |
|
|||
|
| ^1B1u | 3 | 1.1600610 | 31.56687 | 254603.968 | 96.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.6625759 | 18.02961 | 145418.592 | 99.29 |
|
|||
|
| ^3B1u | 2 | 0.6916476 | 18.82069 | 151799.092 | 99.20 |
|
|||
|
| ^3B1u | 3 | 1.1278570 | 30.69055 | 247535.989 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6372053 | 17.33924 | 139850.405 | 97.41 |
|
|||
|
| ^1B2g | 2 | 0.7909739 | 21.52349 | 173598.702 | 97.12 |
|
|||
|
| ^1B2g | 3 | 1.2738820 | 34.66409 | 279584.781 | 95.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6179163 | 16.81436 | 135616.953 | 99.16 |
|
|||
|
| ^3B2g | 2 | 0.7811028 | 21.25489 | 171432.249 | 99.07 |
|
|||
|
| ^3B2g | 3 | 1.2575860 | 34.22065 | 276008.212 | 98.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6372053 | 17.33924 | 139850.405 | 97.41 |
|
|||
|
| ^1B3g | 2 | 0.7909739 | 21.52349 | 173598.702 | 97.12 |
|
|||
|
| ^1B3g | 3 | 1.2738820 | 34.66409 | 279584.781 | 95.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6179163 | 16.81436 | 135616.953 | 99.16 |
|
|||
|
| ^3B3g | 2 | 0.7811028 | 21.25489 | 171432.249 | 99.07 |
|
|||
|
| ^3B3g | 3 | 1.2575860 | 34.22065 | 276008.212 | 98.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7090147 | 19.29327 | 155610.739 | 97.55 |
|
|||
|
| ^1Au | 2 | 0.7121759 | 19.37929 | 156304.534 | 97.62 |
|
|||
|
| ^1Au | 3 | 1.6237183 | 44.18362 | 356364.962 | 95.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.6916483 | 18.82071 | 151799.247 | 99.20 |
|
|||
|
| ^3Au | 2 | 0.7140245 | 19.42960 | 156710.268 | 99.14 |
|
|||
|
| ^3Au | 3 | 1.6098582 | 43.80647 | 353323.041 | 98.63 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.5014493726
|
|||
|
2 ^1Ag -197.3995076484
|
|||
|
3 ^1Ag -197.2065117684
|
|||
|
1 ^3Ag -197.5655427391
|
|||
|
2 ^3Ag -197.5288126414
|
|||
|
3 ^3Ag -197.2777749750
|
|||
|
1 ^1B3u -197.8553308303
|
|||
|
2 ^1B3u -197.3061906612
|
|||
|
3 ^1B3u -197.1720287838
|
|||
|
1 ^3B3u -197.8799243216
|
|||
|
2 ^3B3u -197.3654446186
|
|||
|
3 ^3B3u -197.2032612512
|
|||
|
1 ^1B2u -197.8553308303
|
|||
|
2 ^1B2u -197.3061906612
|
|||
|
3 ^1B2u -197.1720287838
|
|||
|
1 ^3B2u -197.8799243216
|
|||
|
2 ^3B2u -197.3654446186
|
|||
|
3 ^3B2u -197.2032612512
|
|||
|
1 ^1B1g -197.5059073878
|
|||
|
2 ^1B1g -197.5014493660
|
|||
|
3 ^1B1g -197.0866605544
|
|||
|
1 ^3B1g -197.5288128772
|
|||
|
2 ^3B1g -197.5049445085
|
|||
|
3 ^3B1g -197.1002713592
|
|||
|
1 ^1B1u -197.7511720362
|
|||
|
2 ^1B1u -197.7102355463
|
|||
|
3 ^1B1u -197.3001258316
|
|||
|
1 ^3B1u -197.7976110133
|
|||
|
2 ^3B1u -197.7685393153
|
|||
|
3 ^3B1u -197.3323299149
|
|||
|
1 ^1B2g -197.8229815410
|
|||
|
2 ^1B2g -197.6692129821
|
|||
|
3 ^1B2g -197.1863048695
|
|||
|
1 ^3B2g -197.8422705663
|
|||
|
2 ^3B2g -197.6790840676
|
|||
|
3 ^3B2g -197.2026009177
|
|||
|
1 ^1B3g -197.8229815410
|
|||
|
2 ^1B3g -197.6692129821
|
|||
|
3 ^1B3g -197.1863048695
|
|||
|
1 ^3B3g -197.8422705663
|
|||
|
2 ^3B3g -197.6790840676
|
|||
|
3 ^3B3g -197.2026009177
|
|||
|
1 ^1Au -197.7511721763
|
|||
|
2 ^1Au -197.7480110100
|
|||
|
3 ^1Au -196.8364686218
|
|||
|
1 ^3Au -197.7685386114
|
|||
|
2 ^3Au -197.7461623501
|
|||
|
3 ^3Au -196.8503286325
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.9837607432
|
|||
|
Total RSTAR energy: -198.4601868765
|
|||
|
Total CCSD energy: -198.4648871772
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.9585503 | 26.08348 | 210377.468 | 97.65 |
|
|||
|
| ^1Ag | 2 | 1.0670915 | 29.03704 | 234199.515 | 97.14 |
|
|||
|
| ^1Ag | 3 | 1.2558086 | 34.17229 | 275618.128 | 96.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8944429 | 24.33903 | 196307.534 | 99.40 |
|
|||
|
| ^3Ag | 2 | 0.9318469 | 25.35684 | 204516.751 | 99.25 |
|
|||
|
| ^3Ag | 3 | 1.1826534 | 32.18164 | 259562.423 | 99.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6112034 | 16.63169 | 134143.636 | 96.93 |
|
|||
|
| ^1B3u | 2 | 1.1524006 | 31.35842 | 252922.698 | 97.55 |
|
|||
|
| ^1B3u | 3 | 1.2869462 | 35.01959 | 282452.045 | 96.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5860180 | 15.94636 | 128616.077 | 99.07 |
|
|||
|
| ^3B3u | 2 | 1.0916004 | 29.70396 | 239578.590 | 99.28 |
|
|||
|
| ^3B3u | 3 | 1.2554516 | 34.16258 | 275539.783 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6112034 | 16.63169 | 134143.636 | 96.93 |
|
|||
|
| ^1B2u | 2 | 1.1524006 | 31.35842 | 252922.698 | 97.55 |
|
|||
|
| ^1B2u | 3 | 1.2869462 | 35.01959 | 282452.045 | 96.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5860180 | 15.94636 | 128616.077 | 99.07 |
|
|||
|
| ^3B2u | 2 | 1.0916004 | 29.70396 | 239578.590 | 99.28 |
|
|||
|
| ^3B2u | 3 | 1.2554516 | 34.16258 | 275539.783 | 98.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9547309 | 25.97955 | 209539.202 | 97.42 |
|
|||
|
| ^1B1g | 2 | 0.9585499 | 26.08347 | 210377.394 | 97.15 |
|
|||
|
| ^1B1g | 3 | 1.3721330 | 37.33764 | 301148.382 | 93.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9318501 | 25.35693 | 204517.446 | 99.25 |
|
|||
|
| ^3B1g | 2 | 0.9551223 | 25.99020 | 209625.114 | 99.15 |
|
|||
|
| ^3B1g | 3 | 1.3612450 | 37.04136 | 298758.743 | 98.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.7099685 | 19.31923 | 155820.078 | 97.29 |
|
|||
|
| ^1B1u | 2 | 0.7533019 | 20.49839 | 165330.648 | 97.08 |
|
|||
|
| ^1B1u | 3 | 1.1666989 | 31.74749 | 256060.810 | 96.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.6629752 | 18.04047 | 145506.227 | 99.30 |
|
|||
|
| ^3B1u | 2 | 0.6929209 | 18.85534 | 152078.550 | 99.21 |
|
|||
|
| ^3B1u | 3 | 1.1321332 | 30.80691 | 248474.523 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6387527 | 17.38135 | 140190.013 | 97.15 |
|
|||
|
| ^1B2g | 2 | 0.7929800 | 21.57808 | 174038.997 | 96.89 |
|
|||
|
| ^1B2g | 3 | 1.2804550 | 34.84295 | 281027.388 | 94.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6196511 | 16.86156 | 135997.685 | 99.16 |
|
|||
|
| ^3B2g | 2 | 0.7829174 | 21.30427 | 171830.510 | 99.08 |
|
|||
|
| ^3B2g | 3 | 1.2635227 | 34.38220 | 277311.169 | 98.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6387527 | 17.38135 | 140190.013 | 97.15 |
|
|||
|
| ^1B3g | 2 | 0.7929800 | 21.57808 | 174038.997 | 96.89 |
|
|||
|
| ^1B3g | 3 | 1.2804550 | 34.84295 | 281027.388 | 94.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6196511 | 16.86156 | 135997.685 | 99.16 |
|
|||
|
| ^3B3g | 2 | 0.7829174 | 21.30427 | 171830.510 | 99.08 |
|
|||
|
| ^3B3g | 3 | 1.2635227 | 34.38220 | 277311.169 | 98.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7099683 | 19.31922 | 155820.023 | 97.29 |
|
|||
|
| ^1Au | 2 | 0.7132777 | 19.40927 | 156546.365 | 97.41 |
|
|||
|
| ^1Au | 3 | 1.5770718 | 42.91431 | 346127.258 | 0.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.6929212 | 18.85535 | 152078.628 | 99.21 |
|
|||
|
| ^3Au | 2 | 0.7151348 | 19.45981 | 156953.946 | 99.14 |
|
|||
|
| ^3Au | 3 | 1.5700667 | 42.72369 | 344589.814 | 0.57 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.5063368955
|
|||
|
2 ^1Ag -197.3977956621
|
|||
|
3 ^1Ag -197.2090785740
|
|||
|
1 ^3Ag -197.5704442314
|
|||
|
2 ^3Ag -197.5330402859
|
|||
|
3 ^3Ag -197.2822337483
|
|||
|
1 ^1B3u -197.8536837923
|
|||
|
2 ^1B3u -197.3124865622
|
|||
|
3 ^1B3u -197.1779409532
|
|||
|
1 ^3B3u -197.8788692048
|
|||
|
2 ^3B3u -197.3732867903
|
|||
|
3 ^3B3u -197.2094355386
|
|||
|
1 ^1B2u -197.8536837923
|
|||
|
2 ^1B2u -197.3124865622
|
|||
|
3 ^1B2u -197.1779409532
|
|||
|
1 ^3B2u -197.8788692048
|
|||
|
2 ^3B2u -197.3732867903
|
|||
|
3 ^3B2u -197.2094355386
|
|||
|
1 ^1B1g -197.5101563160
|
|||
|
2 ^1B1g -197.5063372321
|
|||
|
3 ^1B1g -197.0927541739
|
|||
|
1 ^3B1g -197.5330371210
|
|||
|
2 ^3B1g -197.5097648712
|
|||
|
3 ^3B1g -197.1036421708
|
|||
|
1 ^1B1u -197.7549186570
|
|||
|
2 ^1B1u -197.7115853098
|
|||
|
3 ^1B1u -197.2981882729
|
|||
|
1 ^3B1u -197.8019120180
|
|||
|
2 ^3B1u -197.7719663141
|
|||
|
3 ^3B1u -197.3327539391
|
|||
|
1 ^1B2g -197.8261344712
|
|||
|
2 ^1B2g -197.6719071523
|
|||
|
3 ^1B2g -197.1844321685
|
|||
|
1 ^3B2g -197.8452361265
|
|||
|
2 ^3B2g -197.6819697585
|
|||
|
3 ^3B2g -197.2013645111
|
|||
|
1 ^1B3g -197.8261344712
|
|||
|
2 ^1B3g -197.6719071523
|
|||
|
3 ^1B3g -197.1844321685
|
|||
|
1 ^3B3g -197.8452361265
|
|||
|
2 ^3B3g -197.6819697585
|
|||
|
3 ^3B3g -197.2013645111
|
|||
|
1 ^1Au -197.7549189046
|
|||
|
2 ^1Au -197.7516094495
|
|||
|
3 ^1Au -196.8878153371
|
|||
|
1 ^3Au -197.7719659572
|
|||
|
2 ^3Au -197.7497523751
|
|||
|
3 ^3Au -196.8948204462
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.9837607432
|
|||
|
Total RSTAR energy: -198.4648871772
|
|||
|
Total CC3 energy: -198.4746086092
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.9602305 | 26.12920 | 210746.223 | 97.26 |
|
|||
|
| ^1Ag | 2 | 1.0679110 | 29.05934 | 234379.378 | 96.45 |
|
|||
|
| ^1Ag | 3 | 1.2557819 | 34.17156 | 275612.267 | 95.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8974246 | 24.42017 | 196961.941 | 99.29 |
|
|||
|
| ^3Ag | 2 | 0.9341226 | 25.41877 | 205016.221 | 99.12 |
|
|||
|
| ^3Ag | 3 | 1.1842347 | 32.22467 | 259909.472 | 98.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.6134809 | 16.69366 | 134643.487 | 96.21 |
|
|||
|
| ^1B3u | 2 | 1.1520061 | 31.34768 | 252836.106 | 97.08 |
|
|||
|
| ^1B3u | 3 | 1.2877970 | 35.04274 | 282638.776 | 95.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5888174 | 16.02254 | 129230.473 | 98.84 |
|
|||
|
| ^3B3u | 2 | 1.0913396 | 29.69686 | 239521.346 | 99.15 |
|
|||
|
| ^3B3u | 3 | 1.2549127 | 34.14791 | 275421.496 | 97.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.6134809 | 16.69366 | 134643.487 | 96.21 |
|
|||
|
| ^1B2u | 2 | 1.1520061 | 31.34768 | 252836.106 | 97.08 |
|
|||
|
| ^1B2u | 3 | 1.2877970 | 35.04274 | 282638.776 | 95.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5888174 | 16.02254 | 129230.473 | 98.84 |
|
|||
|
| ^3B2u | 2 | 1.0913396 | 29.69686 | 239521.346 | 99.15 |
|
|||
|
| ^3B2u | 3 | 1.2549127 | 34.14791 | 275421.496 | 97.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9567093 | 26.03338 | 209973.423 | 96.96 |
|
|||
|
| ^1B1g | 2 | 0.9602318 | 26.12924 | 210746.527 | 96.64 |
|
|||
|
| ^1B1g | 3 | 1.3509874 | 36.76224 | 296507.456 | 32.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9341282 | 25.41892 | 205017.430 | 99.12 |
|
|||
|
| ^3B1g | 2 | 0.9572412 | 26.04786 | 210090.158 | 98.99 |
|
|||
|
| ^3B1g | 3 | 1.3136937 | 35.74742 | 288322.432 | 3.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.7118764 | 19.37114 | 156238.819 | 96.79 |
|
|||
|
| ^1B1u | 2 | 0.7549734 | 20.54387 | 165697.515 | 96.51 |
|
|||
|
| ^1B1u | 3 | 1.1686945 | 31.80180 | 256498.795 | 95.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.6658133 | 18.11770 | 146129.132 | 99.16 |
|
|||
|
| ^3B1u | 2 | 0.6952495 | 18.91870 | 152589.626 | 99.05 |
|
|||
|
| ^3B1u | 3 | 1.1346491 | 30.87537 | 249026.695 | 98.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.6403025 | 17.42352 | 140530.161 | 96.60 |
|
|||
|
| ^1B2g | 2 | 0.7948555 | 21.62912 | 174450.618 | 96.19 |
|
|||
|
| ^1B2g | 3 | 1.2744102 | 34.67847 | 279700.713 | 87.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.6217028 | 16.91739 | 136447.998 | 98.99 |
|
|||
|
| ^3B2g | 2 | 0.7854485 | 21.37314 | 172386.022 | 98.87 |
|
|||
|
| ^3B2g | 3 | 1.2582353 | 34.23832 | 276150.717 | 96.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.6403025 | 17.42352 | 140530.161 | 96.60 |
|
|||
|
| ^1B3g | 2 | 0.7948555 | 21.62912 | 174450.618 | 96.19 |
|
|||
|
| ^1B3g | 3 | 1.2744102 | 34.67847 | 279700.713 | 87.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.6217028 | 16.91739 | 136447.998 | 98.99 |
|
|||
|
| ^3B3g | 2 | 0.7854485 | 21.37314 | 172386.022 | 98.87 |
|
|||
|
| ^3B3g | 3 | 1.2582353 | 34.23832 | 276150.717 | 96.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7118726 | 19.37104 | 156237.977 | 96.79 |
|
|||
|
| ^1Au | 2 | 0.7152995 | 19.46429 | 156990.082 | 96.93 |
|
|||
|
| ^1Au | 3 | 1.3410474 | 36.49176 | 294325.883 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.6952523 | 18.91878 | 152590.235 | 99.05 |
|
|||
|
| ^3Au | 2 | 0.7173101 | 19.51900 | 157431.368 | 98.97 |
|
|||
|
| ^3Au | 3 | 1.2908370 | 35.12546 | 283305.973 | 0.03 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -197.5143781535
|
|||
|
2 ^1Ag -197.4066975764
|
|||
|
3 ^1Ag -197.2188267083
|
|||
|
1 ^3Ag -197.5771839668
|
|||
|
2 ^3Ag -197.5404859636
|
|||
|
3 ^3Ag -197.2903739062
|
|||
|
1 ^1B3u -197.8611277371
|
|||
|
2 ^1B3u -197.3226025356
|
|||
|
3 ^1B3u -197.1868115798
|
|||
|
1 ^3B3u -197.8857912422
|
|||
|
2 ^3B3u -197.3832690450
|
|||
|
3 ^3B3u -197.2196959260
|
|||
|
1 ^1B2u -197.8611277371
|
|||
|
2 ^1B2u -197.3226025356
|
|||
|
3 ^1B2u -197.1868115798
|
|||
|
1 ^3B2u -197.8857912422
|
|||
|
2 ^3B2u -197.3832690450
|
|||
|
3 ^3B2u -197.2196959260
|
|||
|
1 ^1B1g -197.5178992917
|
|||
|
2 ^1B1g -197.5143767695
|
|||
|
3 ^1B1g -197.1236212209
|
|||
|
1 ^3B1g -197.5404804578
|
|||
|
2 ^3B1g -197.5173674068
|
|||
|
3 ^3B1g -197.1609149359
|
|||
|
1 ^1B1u -197.7627321636
|
|||
|
2 ^1B1u -197.7196351755
|
|||
|
3 ^1B1u -197.3059140945
|
|||
|
1 ^3B1u -197.8087952890
|
|||
|
2 ^3B1u -197.7793591091
|
|||
|
3 ^3B1u -197.3399594892
|
|||
|
1 ^1B2g -197.8343060784
|
|||
|
2 ^1B2g -197.6797531016
|
|||
|
3 ^1B2g -197.2001983786
|
|||
|
1 ^3B2g -197.8529057804
|
|||
|
2 ^3B2g -197.6891600934
|
|||
|
3 ^3B2g -197.2163733504
|
|||
|
1 ^1B3g -197.8343060784
|
|||
|
2 ^1B3g -197.6797531016
|
|||
|
3 ^1B3g -197.2001983786
|
|||
|
1 ^3B3g -197.8529057804
|
|||
|
2 ^3B3g -197.6891600934
|
|||
|
3 ^3B3g -197.2163733504
|
|||
|
1 ^1Au -197.7627360011
|
|||
|
2 ^1Au -197.7593091582
|
|||
|
3 ^1Au -197.1335611993
|
|||
|
1 ^3Au -197.7793563363
|
|||
|
2 ^3Au -197.7572985102
|
|||
|
3 ^3Au -197.1837716054
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 7964.805 2022.298
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 12:08:36 2019
|
|||
|
Host name : nazare077.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 2 hours 12 minutes 45 seconds
|
|||
|
Total wall time used in DALTON: 33 minutes 42 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 12:08:36 2019
|
|||
|
Host name : nazare077.cluster
|