15758 lines
628 KiB
Plaintext
15758 lines
628 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:05:58 2019
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Host name : nazare079.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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 1.400
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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 0.70000000 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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|
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* Character table
|
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|
|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
|
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Au | 1 1 1 1 -1 -1 -1 -1
|
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|
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
|
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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|
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|
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Isotopic Masses
|
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---------------
|
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|
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|
F _1 18.998403
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F _2 18.998403
|
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|
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|
Total mass: 37.996806 amu
|
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Natural abundance: 100.000 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-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 0.7000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
|||
|
|
|||
|
|
|||
|
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: 0.740848 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 5.213693 0.000000 1.000000 0.000000
|
|||
|
IC 5.213693 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 96933.02 MHz ( 3.233338 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 57.857142857143 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 0.36 seconds
|
|||
|
Total CPU time used in HERMIT: 0.38 seconds
|
|||
|
Total wall time used in HERMIT: 0.10 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
|
|||
|
-26.496021 -2.263869 -0.629950
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.964625
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.964625
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.453360 -1.260442 -0.266759
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.495375
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.495375
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:05:58 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 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
|
|||
|
-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 -196.022703702 6.38D+00 -1.96D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.957551
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -197.050708791 1.64D+00 -1.03D+00 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.948418
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -197.136091161 5.29D-01 -8.54D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.964917
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -197.144996146 7.72D-02 -8.90D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960131
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -197.145411017 1.19D-02 -4.15D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960681
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -197.145419098 1.52D-03 -8.08D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960594
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -197.145419243 2.84D-04 -1.45D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960603
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -197.145419246 1.14D-05 -2.94D-09 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.960600
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -197.145419246 4.73D-07 -5.40D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -197.145419245628 4.73D-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 -26.41037282 -2.75412284 -1.08249383 0.69961346 0.78497848
|
|||
|
1.79210638 2.59288510 3.38018956 5.07728972 6.64204895
|
|||
|
7.74061893 8.64932889 9.53598903 13.10799922 14.75101348
|
|||
|
22.17241718
|
|||
|
|
|||
|
2 B3u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909
|
|||
|
7.16095709 8.69643278 9.90279385
|
|||
|
|
|||
|
3 B2u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909
|
|||
|
7.16095709 8.69643278 9.90279385
|
|||
|
|
|||
|
4 B1g 1.79210638 6.64204895 8.64932889
|
|||
|
|
|||
|
5 B1u -26.39796568 -1.23814211 0.58850532 1.41997305 1.94546815
|
|||
|
2.69941866 3.56064393 4.20910768 8.18973484 8.84443613
|
|||
|
9.14129227 9.67553704 10.72678770 17.90276265 22.62658663
|
|||
|
59.17663269
|
|||
|
|
|||
|
6 B2g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181
|
|||
|
8.13074212 9.84170507 12.93161583
|
|||
|
|
|||
|
7 B3g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181
|
|||
|
8.13074212 9.84170507 12.93161583
|
|||
|
|
|||
|
8 Au 2.69941866 8.84443613 9.67553704
|
|||
|
|
|||
|
E(LUMO) : 0.58850532 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.32144125 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.90994657 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.160 0.032
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -197.145419245628
|
|||
|
@ Nuclear repulsion: 57.857142857143
|
|||
|
@ Electronic energy: -255.002562102771
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000472699
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:05:58 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7024 -0.0428 0.0205 -0.0477 0.0315 -0.0000 -0.1691
|
|||
|
2 F :s -0.0105 0.5731 0.3233 0.1431 0.1023 -0.0000 -0.9238
|
|||
|
3 F :s 0.0072 -0.0086 -0.0170 0.4900 0.0617 0.0000 0.6649
|
|||
|
4 F :s 0.0005 -0.1395 0.1717 -1.8702 0.1632 -0.0000 -0.8435
|
|||
|
5 F :pz -0.0110 -0.4728 0.7128 0.1571 -0.1479 -0.0000 0.4427
|
|||
|
6 F :pz 0.0070 0.1225 -0.0871 0.1703 -0.5309 0.0000 -1.1148
|
|||
|
7 F :pz 0.0041 0.1425 -0.1305 0.0591 1.4628 0.0000 0.9041
|
|||
|
8 F :dxx 0.0006 -0.0052 0.0048 0.0471 -0.0081 0.0025 0.0771
|
|||
|
9 F :dyy 0.0006 -0.0052 0.0048 0.0471 -0.0081 -0.0025 0.0771
|
|||
|
10 F :dzz 0.0013 0.0191 -0.0172 0.0557 0.0286 0.0000 0.0764
|
|||
|
11 F :dxx 0.0019 -0.0124 0.0015 0.3516 0.0437 0.2933 0.6604
|
|||
|
12 F :dyy 0.0019 -0.0124 0.0015 0.3516 0.0437 -0.2933 0.6604
|
|||
|
13 F :dzz 0.0005 0.0068 -0.0202 0.3920 -0.0200 0.0000 -0.0190
|
|||
|
14 F :fxxz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 -0.0047 0.0476
|
|||
|
15 F :fyyz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 0.0047 0.0476
|
|||
|
16 F :fzzz 0.0001 -0.0075 0.0041 -0.0139 0.0473 0.0000 0.1019
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s 0.5981 0.4241 -0.0000 0.4023 -0.0000 0.6419
|
|||
|
2 F :s 2.6442 1.6669 -0.0000 1.4350 -0.0000 1.9650
|
|||
|
3 F :s -0.6045 0.1838 0.0000 -0.7673 0.0000 -1.2047
|
|||
|
4 F :s 0.3078 -0.9294 0.0000 -0.1359 0.0000 0.0172
|
|||
|
5 F :pz 1.0659 -1.6875 0.0000 0.1484 -0.0000 -0.0200
|
|||
|
6 F :pz -1.8568 3.2680 -0.0000 1.5489 -0.0000 -3.4554
|
|||
|
7 F :pz 0.1706 0.5644 0.0000 -0.6646 -0.0000 0.2218
|
|||
|
8 F :dxx -0.0987 -0.0237 -0.1011 0.0839 -0.3940 -0.0675
|
|||
|
9 F :dyy -0.0987 -0.0237 0.1011 0.0839 0.3940 -0.0675
|
|||
|
10 F :dzz -0.0809 -0.0110 0.0000 -0.5042 0.0000 -0.3621
|
|||
|
11 F :dxx -0.4824 0.2140 0.1071 -0.3781 0.1571 -0.4861
|
|||
|
12 F :dyy -0.4824 0.2140 -0.1071 -0.3781 -0.1571 -0.4861
|
|||
|
13 F :dzz -0.8346 -0.7056 0.0000 0.1415 0.0000 0.0979
|
|||
|
14 F :fxxz 0.1190 -0.1608 0.2868 -0.2222 -0.0998 0.5685
|
|||
|
15 F :fyyz 0.1190 -0.1608 -0.2868 -0.2222 0.0998 0.5685
|
|||
|
16 F :fzzz 0.1647 -0.3124 0.0000 -0.3166 0.0000 0.5090
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7157 -0.1444 0.0220 -2.3325 0.0000 0.6922 0.0706
|
|||
|
2 F :px -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766
|
|||
|
3 F :px -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004
|
|||
|
4 F :dxz -0.0271 0.0219 0.0159 0.0313 0.0000 0.5358 -0.1608
|
|||
|
5 F :dxz -0.0311 0.0274 0.6782 -0.0108 -0.0000 -0.3353 0.0603
|
|||
|
6 F :fxxx -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470
|
|||
|
7 F :fxyy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470
|
|||
|
8 F :fxzz 0.0092 0.0499 -0.0266 -0.3158 -0.0000 -0.2231 -0.4635
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 0.5835
|
|||
|
2 F :px -0.7086
|
|||
|
3 F :px -0.1743
|
|||
|
4 F :dxz -0.6355
|
|||
|
5 F :dxz 0.4378
|
|||
|
6 F :fxxx 0.2008
|
|||
|
7 F :fxyy 0.2008
|
|||
|
8 F :fxzz -0.3556
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7157 -0.1444 0.0220 -2.3325 -0.0000 0.6922 0.0706
|
|||
|
2 F :py -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766
|
|||
|
3 F :py -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004
|
|||
|
4 F :dyz -0.0271 0.0219 0.0159 0.0313 -0.0000 0.5358 -0.1608
|
|||
|
5 F :dyz -0.0311 0.0274 0.6782 -0.0108 0.0000 -0.3353 0.0603
|
|||
|
6 F :fxxy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470
|
|||
|
7 F :fyyy -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470
|
|||
|
8 F :fyzz 0.0092 0.0499 -0.0266 -0.3158 0.0000 -0.2231 -0.4635
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 0.5835
|
|||
|
2 F :py -0.7086
|
|||
|
3 F :py -0.1743
|
|||
|
4 F :dyz -0.6355
|
|||
|
5 F :dyz 0.4378
|
|||
|
6 F :fxxy 0.2008
|
|||
|
7 F :fyyy 0.2008
|
|||
|
8 F :fyzz -0.3556
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy 0.0051 -0.2022 0.7879
|
|||
|
2 F :dxy 0.5866 0.2143 -0.3141
|
|||
|
3 F :fxyz -0.0093 0.5736 0.1996
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7035 0.0019 -0.0547 -0.0273 0.0672 0.0000 0.0378
|
|||
|
2 F :s -0.0101 0.6381 -0.4422 0.0823 -0.2332 0.0000 0.4638
|
|||
|
3 F :s 0.0047 -0.0048 0.1153 0.8503 -0.2462 -0.0000 -1.6327
|
|||
|
4 F :s -0.0007 0.1784 -7.7422 -16.0313 7.5973 -0.0000 9.4081
|
|||
|
5 F :pz -0.0108 0.3389 -0.0302 0.2102 0.5297 -0.0000 1.2488
|
|||
|
6 F :pz 0.0109 -0.0244 0.2196 1.2746 -0.3337 0.0000 -0.2946
|
|||
|
7 F :pz 0.0040 -0.0805 3.4338 4.4384 -2.6743 0.0000 -2.3701
|
|||
|
8 F :dxx 0.0004 0.0027 0.0083 0.0755 -0.0385 0.0043 -0.1515
|
|||
|
9 F :dyy 0.0004 0.0027 0.0083 0.0755 -0.0385 -0.0043 -0.1515
|
|||
|
10 F :dzz 0.0017 -0.0048 0.0115 0.0466 0.0136 -0.0000 -0.0887
|
|||
|
11 F :dxx 0.0010 0.0061 0.1486 0.7100 -0.3962 -0.4780 -1.1696
|
|||
|
12 F :dyy 0.0010 0.0061 0.1486 0.7100 -0.3962 0.4780 -1.1696
|
|||
|
13 F :dzz 0.0006 -0.0135 -0.0319 0.4782 0.2388 0.0000 -1.5246
|
|||
|
14 F :fxxz -0.0002 0.0001 0.0085 -0.0517 -0.0109 0.0120 0.0975
|
|||
|
15 F :fyyz -0.0002 0.0001 0.0085 -0.0517 -0.0109 -0.0120 0.0975
|
|||
|
16 F :fzzz -0.0008 0.0023 0.0194 -0.0175 -0.0433 -0.0000 0.0710
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s 0.4031 -0.0269 -0.0000 -0.0761 -0.0000
|
|||
|
2 F :s 2.1151 -0.4857 -0.0000 -0.2389 -0.0000
|
|||
|
3 F :s -0.7795 -2.2947 -0.0000 0.2916 0.0000
|
|||
|
4 F :s 8.7360 3.5807 0.0000 1.8675 0.0000
|
|||
|
5 F :pz -1.4007 -0.8664 -0.0000 -1.2509 0.0000
|
|||
|
6 F :pz 0.7554 2.7911 0.0000 0.9943 -0.0000
|
|||
|
7 F :pz -2.1572 -0.1013 -0.0000 -0.1285 -0.0000
|
|||
|
8 F :dxx -0.0641 -0.2517 -0.3759 0.1047 -0.1863
|
|||
|
9 F :dyy -0.0641 -0.2517 0.3759 0.1047 0.1863
|
|||
|
10 F :dzz -0.1259 -0.1644 0.0000 0.0175 0.0000
|
|||
|
11 F :dxx -1.0334 -0.7942 0.3430 -0.2712 -0.1173
|
|||
|
12 F :dyy -1.0334 -0.7942 -0.3430 -0.2712 0.1173
|
|||
|
13 F :dzz -0.2857 -1.8490 -0.0000 0.1006 0.0000
|
|||
|
14 F :fxxz -0.1053 0.2037 -0.2141 0.3057 0.4911
|
|||
|
15 F :fyyz -0.1053 0.2037 0.2141 0.3057 -0.4911
|
|||
|
16 F :fzzz -0.0700 0.2839 0.0000 -0.2856 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748
|
|||
|
2 F :px 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015
|
|||
|
3 F :px 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519
|
|||
|
4 F :dxz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322
|
|||
|
5 F :dxz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324
|
|||
|
6 F :fxxx 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353
|
|||
|
7 F :fxyy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353
|
|||
|
8 F :fxzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px -0.0763
|
|||
|
2 F :px -1.0004
|
|||
|
3 F :px -0.2591
|
|||
|
4 F :dxz 1.0361
|
|||
|
5 F :dxz 1.2768
|
|||
|
6 F :fxxx 0.0454
|
|||
|
7 F :fxyy 0.0454
|
|||
|
8 F :fxzz -0.9143
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748
|
|||
|
2 F :py 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015
|
|||
|
3 F :py 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519
|
|||
|
4 F :dyz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322
|
|||
|
5 F :dyz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324
|
|||
|
6 F :fxxy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353
|
|||
|
7 F :fyyy 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353
|
|||
|
8 F :fyzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py -0.0763
|
|||
|
2 F :py -1.0004
|
|||
|
3 F :py -0.2591
|
|||
|
4 F :dyz 1.0361
|
|||
|
5 F :dyz 1.2768
|
|||
|
6 F :fxxy 0.0454
|
|||
|
7 F :fyyy 0.0454
|
|||
|
8 F :fyzz -0.9143
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0085 -0.7518 0.3725
|
|||
|
2 F :dxy 0.9560 0.6860 0.2345
|
|||
|
3 F :fxyz -0.0239 -0.4282 -0.9822
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.20 seconds
|
|||
|
Total wall time used in SIRIUS : 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:05:58 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -197.6581873579481794
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -197.6581522006963496
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -197.6597974693378603
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -197.6599490132456367
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -197.6599237730134462
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -197.6599221738729284
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -197.6599224798431464
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -197.6599225150689279
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -197.6599225080094016
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -197.659922508009
|
|||
|
Final 2-norm of the CC vector function: 4.61268994D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
|
|||
|
Total MP2 energy: -197.6581873579
|
|||
|
|
|||
|
Total CC2 energy: -197.6599225080
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8891594812 24.1952602658
|
|||
|
2 1.0093085686 27.4646832452
|
|||
|
3 1.3195084775 35.9056521487
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.770763026849977
|
|||
|
@@ 1 2 -196.650613939458424
|
|||
|
@@ 1 3 -196.340414030539648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3675
|
|||
|
|
|||
|
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 | 82 | | 0.699310 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.699310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043159 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4575 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5425 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1913
|
|||
|
|
|||
|
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 | 82 | | 0.673304 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.673304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.045600 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.074430 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.045600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197441
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8817 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.916690 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.309794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.037423 |
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.052399 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.052399 |
|
|||
|
| 1 1 5 5 | 1 1 2 2 | 70 70 | 12683 | 0.036029 |
|
|||
|
| 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.038532 |
|
|||
|
| 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.038532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035317
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8258159130 22.4715940963
|
|||
|
2 0.8603668037 23.4117716562
|
|||
|
3 1.2292103976 33.4485164035
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.834106594973946
|
|||
|
@@ 1 2 -196.799555704337877
|
|||
|
@@ 1 3 -196.430712110427379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2745 % / 0.2811 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3796
|
|||
|
|
|||
|
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 | 82 | | 0.692848 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.692848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.029566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199444
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3372 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1948 % / 0.4680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2421
|
|||
|
|
|||
|
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 | 82 | | -0.701624 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.701624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.034558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4485 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2917 % / 0.6125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4692
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.868608 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.405204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.024292 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.024292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9591
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199094
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019017
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5217191690 14.1967007583
|
|||
|
2 1.2832382276 34.9186884452
|
|||
|
3 1.3041855147 35.4886931220
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.138203338974648
|
|||
|
@@ 2 2 -196.376684280370711
|
|||
|
@@ 2 3 -196.355736993292680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1967 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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.982072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046637 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.081863 |
|
|||
|
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.036915 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.070506 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.037432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
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 : 34.9187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1190
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.214442 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.940645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 2 7 3 2 | 16 74 | 4980 | -0.032485 |
|
|||
|
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.068792 |
|
|||
|
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.050777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.954126 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.206079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | 0.052817 |
|
|||
|
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.056926 |
|
|||
|
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.052440 |
|
|||
|
| 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | 0.036024 |
|
|||
|
| 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.036976 |
|
|||
|
| 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.037430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034979
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5027453540 13.6803969871
|
|||
|
2 1.2326538568 33.5422176955
|
|||
|
3 1.2954393220 35.2506971128
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.157177154022207
|
|||
|
@@ 2 2 -196.427268651202780
|
|||
|
@@ 2 3 -196.364483185965668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3313 % / 0.6982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8046
|
|||
|
|
|||
|
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 | 52 | | 0.989917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.038344 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.031607 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.034902 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5422 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2417 % / 0.5101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4904
|
|||
|
|
|||
|
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 | 22 | | 0.227100 |
|
|||
|
| 2 1 | 1 3 | 15 | | -0.415844 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.851198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.021971 |
|
|||
|
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.022118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199247
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2873 % / 0.6990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.885591 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.424518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.027514 |
|
|||
|
| 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.020541 |
|
|||
|
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.024188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019863
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5217191690 14.1967007583
|
|||
|
2 1.2832382276 34.9186884452
|
|||
|
3 1.3041855147 35.4886931220
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.138203338974620
|
|||
|
@@ 3 2 -196.376684280370682
|
|||
|
@@ 3 3 -196.355736993292709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1967 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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.982072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.037432 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046637 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.070506 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.081863 |
|
|||
|
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.036915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
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 : 34.9187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1190
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.214442 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.940645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.050777 |
|
|||
|
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.068792 |
|
|||
|
| 1 5 3 5 | 12 11 1 2 | 36 78 | 5272 | -0.032485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.954126 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.206079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.052440 |
|
|||
|
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.052817 |
|
|||
|
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.056926 |
|
|||
|
| 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | 0.036024 |
|
|||
|
| 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.037430 |
|
|||
|
| 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.036976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034979
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5027453540 13.6803969871
|
|||
|
2 1.2326538568 33.5422176955
|
|||
|
3 1.2954393220 35.2506971128
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.157177154022179
|
|||
|
@@ 3 2 -196.427268651202780
|
|||
|
@@ 3 3 -196.364483185965668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3313 % / 0.6982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8046
|
|||
|
|
|||
|
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 | 55 | | 0.989917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.034902 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.038344 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.031607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5422 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2483 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2417 % / 0.5101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4904
|
|||
|
|
|||
|
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 | 25 | | 0.227100 |
|
|||
|
| 3 1 | 1 3 | 15 | | -0.415844 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.851198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.022118 |
|
|||
|
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.021971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199247
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2873 % / 0.6990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0193
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.885591 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.424518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.020541 |
|
|||
|
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.024188 |
|
|||
|
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.027514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019863
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8837752743 24.0487485452
|
|||
|
2 0.8891593918 24.1952578344
|
|||
|
3 1.4774724016 40.2040691794
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.776147233673299
|
|||
|
@@ 4 2 -196.770763116201749
|
|||
|
@@ 4 3 -196.182450106416724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9086 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8422
|
|||
|
|
|||
|
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 | 37 | | -0.697782 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.697782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.038879 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.038879 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.038879 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.038879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197898
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7339 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5672
|
|||
|
|
|||
|
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 | 37 | | 0.697680 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.697680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040675 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045440 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.040675 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.045440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030107
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 40.2041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3627 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5348
|
|||
|
|
|||
|
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 | 17 | | 0.689377 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.689377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 2 12 1 3 | 11 38 | 6226 | 0.046103 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.051002 |
|
|||
|
| 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | 0.051002 |
|
|||
|
| 6 1 7 1 | 5 9 1 2 | 41 22 | 5568 | 0.046103 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.048244 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.048244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195308
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043069
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8603669522 23.4117756975
|
|||
|
2 0.8844762996 24.0678244127
|
|||
|
3 1.4642691041 39.8447891774
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.799555555824611
|
|||
|
@@ 4 2 -196.775446208421698
|
|||
|
@@ 4 3 -196.195653403945926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3372 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1948 % / 0.4680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2420
|
|||
|
|
|||
|
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 | 37 | | 0.701624 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.701624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018463 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2639 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2039 % / 0.5322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6124
|
|||
|
|
|||
|
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 | 37 | | 0.702681 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.702681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.017190 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021981 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.017190 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.8448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4066 % / 1.0579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2024
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 17 | | 0.699197 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.699197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | -0.025755 |
|
|||
|
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | -0.025755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198530
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024204
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5774760274 15.7139220529
|
|||
|
2 0.6124993550 16.6669552765
|
|||
|
3 1.2252266983 33.3401144330
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.082446480635923
|
|||
|
@@ 5 2 -197.047423153035936
|
|||
|
@@ 5 3 -196.434695809662060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4714
|
|||
|
|
|||
|
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 | 83 | | 0.698096 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.698096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035382 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.034834 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.049354 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.034834 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.035382 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197654
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4263 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1526
|
|||
|
|
|||
|
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 | 83 | | 0.696764 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.696764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039181 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.035510 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.050406 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.035510 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.039181 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.962684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.049774 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.069826 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.069826 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | 0.044374 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.046918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196257
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038513
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5340917723 14.5333764192
|
|||
|
2 0.5616203984 15.2824684403
|
|||
|
3 1.1853075875 32.2538601709
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.125830735717358
|
|||
|
@@ 5 2 -197.098302109633863
|
|||
|
@@ 5 3 -196.474614920492286
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3220 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2310 % / 0.4470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1033
|
|||
|
|
|||
|
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 | 83 | | 0.700609 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.700609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.017137 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020352 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.017137 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2488 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2254 % / 0.5258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4945
|
|||
|
|
|||
|
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 | 83 | | -0.703203 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.703203 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019132 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020858 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019132 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199247
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8851 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3933 % / 0.7216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4178
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 70 | | -0.205614 |
|
|||
|
| 1 5 | 2 2 | 71 | | 0.215919 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.942108 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.029086 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.032996 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.029086 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.032996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198882
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021118
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5539690658 15.0742650889
|
|||
|
2 0.6778727897 18.4458569258
|
|||
|
3 1.4189230329 38.6108598132
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.105953442247881
|
|||
|
@@ 6 2 -196.982049718317114
|
|||
|
@@ 6 3 -196.240999475087648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6159 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3987
|
|||
|
|
|||
|
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 | 53 | | 0.972285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.033373 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.061674 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.050324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8753
|
|||
|
|
|||
|
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 | 54 | | 0.969678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.034062 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.074892 |
|
|||
|
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.033594 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.062582 |
|
|||
|
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.034284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197165
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.6109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 46 | | 0.832171 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.453325 |
|
|||
|
| 6 1 | 1 3 | 15 | | -0.206083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.042578 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.062940 |
|
|||
|
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | 0.043682 |
|
|||
|
| 6 5 1 5 | 5 12 1 1 | 5 65 | 10885 | 0.045952 |
|
|||
|
| 6 5 1 5 | 5 12 2 1 | 12 65 | 10892 | 0.042747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041437
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5330940001 14.5062256563
|
|||
|
2 0.6680889771 18.1796258412
|
|||
|
3 1.4002296585 38.1021872196
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.126828507925808
|
|||
|
@@ 6 2 -196.991833530948838
|
|||
|
@@ 6 3 -196.259692849509349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2227 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2482 % / 0.5290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2986
|
|||
|
|
|||
|
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 | 53 | | 0.988580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.028191 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.021723 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.025247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199221
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0929 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2773 % / 0.6298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4517
|
|||
|
|
|||
|
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 | 54 | | 0.988379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.034315 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.027611 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.031560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3039 % / 0.8647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 46 | | 0.830078 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.461407 |
|
|||
|
| 6 1 | 1 3 | 15 | | -0.273817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | -0.022172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021621
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5539690658 15.0742650889
|
|||
|
2 0.6778727897 18.4458569258
|
|||
|
3 1.4189230329 38.6108598132
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.105953442247852
|
|||
|
@@ 7 2 -196.982049718317086
|
|||
|
@@ 7 3 -196.240999475087648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6159 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3841 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3987
|
|||
|
|
|||
|
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 | 56 | | 0.972285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.050324 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.061674 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.033373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8154 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8753
|
|||
|
|
|||
|
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 | 57 | | 0.969678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.034062 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.062582 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.074892 |
|
|||
|
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.033594 |
|
|||
|
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.034284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197165
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.6109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7219
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 46 | | 0.832171 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.453325 |
|
|||
|
| 7 1 | 1 3 | 15 | | -0.206083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.042578 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.062940 |
|
|||
|
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | 0.043682 |
|
|||
|
| 7 5 1 5 | 5 12 1 1 | 5 65 | 13809 | 0.042747 |
|
|||
|
| 7 5 1 5 | 5 12 2 1 | 12 65 | 13816 | 0.045952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041437
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5330940001 14.5062256563
|
|||
|
2 0.6680889771 18.1796258412
|
|||
|
3 1.4002296585 38.1021872196
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.126828507925779
|
|||
|
@@ 7 2 -196.991833530948810
|
|||
|
@@ 7 3 -196.259692849509349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2227 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2482 % / 0.5290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2986
|
|||
|
|
|||
|
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 | 56 | | 0.988580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.021723 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.025247 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.028191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199221
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0929 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2773 % / 0.6298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4517
|
|||
|
|
|||
|
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 | 57 | | 0.988379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.027611 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.031560 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.034315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019049
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.1022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3039 % / 0.8647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1963
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 46 | | 0.830078 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.461407 |
|
|||
|
| 7 1 | 1 3 | 15 | | -0.273817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | -0.022172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021621
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5774765284 15.7139356872
|
|||
|
2 0.5817565084 15.8303998673
|
|||
|
3 1.7895803140 48.6969574992
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.082445979584776
|
|||
|
@@ 8 2 -197.078165999588208
|
|||
|
@@ 8 3 -195.870342193997516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4713
|
|||
|
|
|||
|
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 | 37 | | 0.698095 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.698095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040478 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.044269 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.040478 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.044268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197654
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7280 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2720 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5586
|
|||
|
|
|||
|
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 | 37 | | -0.698197 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.698236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.038441 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.044252 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038438 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044249 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197715
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 48.6970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5882
|
|||
|
|
|||
|
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 | 17 | | 0.689997 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.690032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.044810 |
|
|||
|
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.044799 |
|
|||
|
| 7 1 2 1 | 2 12 1 3 | 11 38 | 14978 | 0.047124 |
|
|||
|
| 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | 0.052963 |
|
|||
|
| 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | 0.052964 |
|
|||
|
| 2 1 7 1 | 5 9 1 2 | 41 22 | 14320 | 0.047126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042590
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5616191297 15.2824339175
|
|||
|
2 0.5838245768 15.8866748707
|
|||
|
3 1.7742099790 48.2787094081
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.098303378326790
|
|||
|
@@ 8 2 -197.076097931201247
|
|||
|
@@ 8 3 -195.885712528995072
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2488 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2254 % / 0.5258 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4940
|
|||
|
|
|||
|
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 | 37 | | 0.703202 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019051 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020950 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.019051 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.020950 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199247
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1972 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2393 % / 0.5635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1157
|
|||
|
|
|||
|
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 | 37 | | 0.703464 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.703464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020402 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021309 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.020402 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199196
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 48.2787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3950 % / 1.0402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2871
|
|||
|
|
|||
|
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 | 17 | | 0.700535 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.700535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | -0.009209 |
|
|||
|
| 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | -0.009209 |
|
|||
|
| 1 4 5 1 | 10 3 2 3 | 79 9 | (-) 847 | 0.004912 |
|
|||
|
| 2 4 6 1 | 4 3 1 3 | 86 9 | (-) 854 | 0.004912 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.009469 |
|
|||
|
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.008795 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.009469 |
|
|||
|
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.008795 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006666 |
|
|||
|
| 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | 0.010356 |
|
|||
|
| 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | 0.008515 |
|
|||
|
| 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | 0.010356 |
|
|||
|
| 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | 0.008515 |
|
|||
|
| 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | 0.005017 |
|
|||
|
| 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | 0.005017 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006666 |
|
|||
|
| 5 2 1 3 | 12 4 1 1 | 12 20 | (+) 1836 | -0.007539 |
|
|||
|
| 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | 0.014607 |
|
|||
|
| 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | 0.011201 |
|
|||
|
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014302 |
|
|||
|
| 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005610 |
|
|||
|
| 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | 0.011201 |
|
|||
|
| 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | 0.014607 |
|
|||
|
| 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | 0.012911 |
|
|||
|
| 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | 0.015782 |
|
|||
|
| 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | 0.012911 |
|
|||
|
| 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | 0.015782 |
|
|||
|
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.022295 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.017261 |
|
|||
|
| 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.017534 |
|
|||
|
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.005417 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.005240 |
|
|||
|
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006139 |
|
|||
|
| 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004885 |
|
|||
|
| 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005299 |
|
|||
|
| 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.017534 |
|
|||
|
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.022295 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.005240 |
|
|||
|
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006139 |
|
|||
|
| 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005299 |
|
|||
|
| 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.005927 |
|
|||
|
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.015010 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.005256 |
|
|||
|
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.005417 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011735 |
|
|||
|
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012785 |
|
|||
|
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012785 |
|
|||
|
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.015010 |
|
|||
|
| 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.005927 |
|
|||
|
| 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005821 |
|
|||
|
| 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | 0.005239 |
|
|||
|
| 1 3 6 1 | 5 1 1 2 | 57 8 | (-) 4661 | 0.005877 |
|
|||
|
| 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.007459 |
|
|||
|
| 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | -0.005239 |
|
|||
|
| 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005821 |
|
|||
|
| 4 2 6 1 | 2 1 1 2 | 54 8 | (-) 9282 | 0.005877 |
|
|||
|
| 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.007459 |
|
|||
|
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014302 |
|
|||
|
| 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012412 |
|
|||
|
| 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005610 |
|
|||
|
| 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | -0.020276 |
|
|||
|
| 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.008061 |
|
|||
|
| 7 1 2 1 | 3 12 1 3 | 12 38 | (-) 14979 | 0.005292 |
|
|||
|
| 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | 0.007155 |
|
|||
|
| 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | -0.007876 |
|
|||
|
| 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | -0.007768 |
|
|||
|
| 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | 0.010273 |
|
|||
|
| 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009963 |
|
|||
|
| 6 1 3 1 | 5 9 1 2 | 21 22 | (-) 14300 | -0.004875 |
|
|||
|
| 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | 0.005605 |
|
|||
|
| 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.014003 |
|
|||
|
| 6 1 3 1 | 2 12 1 3 | 18 38 | (+) 14985 | 0.007539 |
|
|||
|
| 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | -0.023218 |
|
|||
|
| 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.006497 |
|
|||
|
| 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.014003 |
|
|||
|
| 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | -0.023218 |
|
|||
|
| 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.006497 |
|
|||
|
| 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012412 |
|
|||
|
| 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | -0.020276 |
|
|||
|
| 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.008061 |
|
|||
|
| 2 1 7 1 | 6 9 1 2 | 42 22 | (-) 14321 | 0.005292 |
|
|||
|
| 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | 0.007155 |
|
|||
|
| 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | -0.007876 |
|
|||
|
| 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | -0.007768 |
|
|||
|
| 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | 0.010273 |
|
|||
|
| 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009963 |
|
|||
|
| 2 1 7 1 | 5 11 1 3 | 41 37 | (-) 14965 | -0.004875 |
|
|||
|
| 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | 0.005605 |
|
|||
|
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.005256 |
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.017261 |
|
|||
|
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011735 |
|
|||
|
| 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198560
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004792
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -197.6599225080094016
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -197.6587302076968911
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -197.6627898972269861
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -197.6630785574878075
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -197.6630583109808583
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -197.6630677646622587
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -197.6630676744966024
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -197.6630675430302801
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -197.6630674968183996
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -197.6630674915197972
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -197.663067491520
|
|||
|
Final 2-norm of the CC vector function: 1.84333825D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
|
|||
|
Total RSTAR energy: -197.6599225080
|
|||
|
|
|||
|
Total CCSD energy: -197.6630674915
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
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 0.8878413913 24.1593932156
|
|||
|
2 1.0163109956 27.6552289777
|
|||
|
3 1.3205207801 35.9331983046
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.775226100239962
|
|||
|
@@ 1 2 -196.646756495934284
|
|||
|
@@ 1 3 -196.342546711418777
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9042 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8348
|
|||
|
|
|||
|
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 | 82 | | 0.698004 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.698004 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.048652 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.048652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4343 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1624
|
|||
|
|
|||
|
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 | 82 | | 0.669578 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.669578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.046914 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.066075 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.046914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.9332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.899086 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.318903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.050476 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.050476 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.093105 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.093105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194402
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046986
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
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 0.8247152597 22.4416437960
|
|||
|
2 0.8597665651 23.3954383341
|
|||
|
3 1.2285903386 33.4316437399
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.838352231800940
|
|||
|
@@ 1 2 -196.803300926407758
|
|||
|
@@ 1 3 -196.434477152933965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4416 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4491 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2725 % / 0.2784 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4357
|
|||
|
|
|||
|
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 | 82 | | 0.692364 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.692364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.029753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3954 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3187 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 0.5197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0734
|
|||
|
|
|||
|
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 | 82 | | -0.701218 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.701218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.036664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0312 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2572 % / 0.7116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1105
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.857091 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.421994 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.023983 |
|
|||
|
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.023983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199029
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019685
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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 0.5284985238 14.3811763849
|
|||
|
2 1.2835155301 34.9262342299
|
|||
|
3 1.3036825182 35.4750058900
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.134568967742240
|
|||
|
@@ 2 2 -196.379551961387534
|
|||
|
@@ 2 3 -196.359384973338564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6508
|
|||
|
|
|||
|
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 | 52 | | 0.981961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.049745 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.082651 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.064067 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.035312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196940
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.9262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.205004 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.932660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.071451 |
|
|||
|
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.045801 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.075201 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.039827 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.041662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7686 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.949505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | 0.056217 |
|
|||
|
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.057174 |
|
|||
|
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.049822 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.075046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9571
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195723
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041141
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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 0.5090167540 13.8510504632
|
|||
|
2 1.2329450031 33.5501401897
|
|||
|
3 1.2946588496 35.2294593760
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.154050737488944
|
|||
|
@@ 2 2 -196.430122488399348
|
|||
|
@@ 2 3 -196.368408641968557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2479 % / 0.6734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3704
|
|||
|
|
|||
|
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 | 52 | | 0.989936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.038060 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.026592 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.032650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2114 % / 0.6639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6416
|
|||
|
|
|||
|
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 | 22 | | 0.245044 |
|
|||
|
| 2 1 | 1 3 | 15 | | -0.416407 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.843018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.022860 |
|
|||
|
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.021230 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.028262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7113 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2290 % / 1.0598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.882683 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.423540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.028703 |
|
|||
|
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.023897 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.038220 |
|
|||
|
| 7 1 2 7 | 1 4 1 1 | 10 59 | (-) 18416 | -0.033843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022704
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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 0.5284985238 14.3811763849
|
|||
|
2 1.2835155301 34.9262342299
|
|||
|
3 1.3036825182 35.4750058900
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.134568967742240
|
|||
|
@@ 3 2 -196.379551961387534
|
|||
|
@@ 3 3 -196.359384973338592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6508
|
|||
|
|
|||
|
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 | 55 | | 0.981961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.035312 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.049745 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.064067 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.082651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196940
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.9262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3602 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6398 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.205004 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.932660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.045801 |
|
|||
|
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.071451 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.039827 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.075201 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.041662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038156
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.4750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7686 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7574
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.949505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.049822 |
|
|||
|
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.056217 |
|
|||
|
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.057174 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.075046 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9571
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195723
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041141
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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 0.5090167540 13.8510504632
|
|||
|
2 1.2329450031 33.5501401897
|
|||
|
3 1.2946588496 35.2294593760
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.154050737488944
|
|||
|
@@ 3 2 -196.430122488399320
|
|||
|
@@ 3 3 -196.368408641968585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2479 % / 0.6734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3704
|
|||
|
|
|||
|
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 | 55 | | 0.989936 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.032650 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.038060 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.026592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2114 % / 0.6639 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6416
|
|||
|
|
|||
|
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 | 25 | | 0.245044 |
|
|||
|
| 3 1 | 1 3 | 15 | | -0.416407 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.843018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.021230 |
|
|||
|
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.022860 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.028262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.2295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7113 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2290 % / 1.0598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.882683 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.423540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.023897 |
|
|||
|
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.028703 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.038220 |
|
|||
|
| 8 2 1 5 | 1 3 2 2 | 4 48 | (-) 17937 | -0.033843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022704
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
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 0.8830244073 24.0283164135
|
|||
|
2 0.8878411023 24.1593853534
|
|||
|
3 1.3686056962 37.2416554320
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.780043084230101
|
|||
|
@@ 4 2 -196.775226389171394
|
|||
|
@@ 4 3 -196.294461795291056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6009 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3783
|
|||
|
|
|||
|
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 | 37 | | -0.696377 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.696377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.043052 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.043052 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.043052 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197586
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3197 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6803 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0257
|
|||
|
|
|||
|
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 | 37 | | 0.695917 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.695917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.044679 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.052346 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.044679 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.052346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197301
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.2417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.3469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.6531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1550
|
|||
|
|
|||
|
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 | 17 | | -0.107825 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.107825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.786260 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.385507 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.385507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9689
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197639
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
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 0.8597684368 23.3954892641
|
|||
|
2 0.8832769578 24.0351886612
|
|||
|
3 1.4312229609 38.9455578803
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.803299054767905
|
|||
|
@@ 4 2 -196.779790533767823
|
|||
|
@@ 4 3 -196.231844530576581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3187 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 0.5197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0739
|
|||
|
|
|||
|
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 | 37 | | 0.701218 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.701218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020527 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.020527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199318
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2224 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1665 % / 0.6111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2962
|
|||
|
|
|||
|
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 | 37 | | 0.702218 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.702218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.025183 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.025183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199221
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.9456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 33.9060 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1139 % / 65.9801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7162
|
|||
|
|
|||
|
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 | 17 | | 0.410019 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.410018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.451938 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.331555 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.331554 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.451939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.116458
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162596
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
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 0.5782302404 15.7344452321
|
|||
|
2 0.6144642409 16.7204225417
|
|||
|
3 1.2330887708 33.5540523085
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.084837251166675
|
|||
|
@@ 5 2 -197.048603250646806
|
|||
|
@@ 5 3 -196.429978720674598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4050 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1266
|
|||
|
|
|||
|
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 | 83 | | 0.697075 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.697075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.032800 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.037810 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.057562 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.037810 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.032800 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.057562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2168 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9102
|
|||
|
|
|||
|
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 | 83 | | 0.695941 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.695941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038673 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.037347 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.056629 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.037347 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.038673 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.056629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.5541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7924
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.956220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.047909 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.062523 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.062523 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | 0.045250 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.045077 |
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.051242 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.051242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195783
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040853
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
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 0.5344136894 14.5421362291
|
|||
|
2 0.5627415844 15.3129774641
|
|||
|
3 1.1898238849 32.3767548749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.128653802129605
|
|||
|
@@ 5 2 -197.100325907117764
|
|||
|
@@ 5 3 -196.473243606592405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3321 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2001 % / 0.4678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1952
|
|||
|
|
|||
|
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 | 83 | | 0.700466 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.700466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016530 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021847 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016530 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.021847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2566 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1776 % / 0.5658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5548
|
|||
|
|
|||
|
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 | 83 | | -0.703133 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.703133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020642 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022056 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020642 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.022056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9207 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3057 % / 0.7736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 70 | | -0.220482 |
|
|||
|
| 1 5 | 2 2 | 71 | | 0.229749 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.934892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.024936 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.030645 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.024936 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.030645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198918
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020778
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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 0.5553236473 15.1111251282
|
|||
|
2 0.6802694073 18.5110722097
|
|||
|
3 1.3934745994 37.9183727109
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.107743844196733
|
|||
|
@@ 6 2 -196.982798084169843
|
|||
|
@@ 6 3 -196.269592892127775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3811 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0978
|
|||
|
|
|||
|
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 | 53 | | 0.970405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.033762 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.034263 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.068704 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.049421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9882 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6747
|
|||
|
|
|||
|
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 | 54 | | 0.967695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.035394 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.079826 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.059546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 53.1461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 46.8539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 46 | | 0.553890 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.441298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.155888 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.539482 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.290330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
Printed all single excitations greater than 0.145803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.136900
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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 0.5345816691 14.5467071901
|
|||
|
2 0.6703864998 18.2421446159
|
|||
|
3 1.3870962984 37.7448103122
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.128485822397607
|
|||
|
@@ 6 2 -196.992680991695295
|
|||
|
@@ 6 3 -196.275971193110962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2281 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2051 % / 0.5668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3380
|
|||
|
|
|||
|
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 | 53 | | 0.988270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.031033 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.019236 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.025681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199227
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2174 % / 0.6596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6311
|
|||
|
|
|||
|
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 | 54 | | 0.987959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.018855 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.035509 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.023538 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.030906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.2257 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.7006 % / 23.0737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 46 | | 0.800380 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.210483 |
|
|||
|
| 6 1 | 1 3 | 15 | | -0.222256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.342334 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.153832 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.293915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101537
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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 0.5553236473 15.1111251282
|
|||
|
2 0.6802694073 18.5110722097
|
|||
|
3 1.3934745994 37.9183727109
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.107743844196705
|
|||
|
@@ 7 2 -196.982798084169815
|
|||
|
@@ 7 3 -196.269592892127804
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3811 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0978
|
|||
|
|
|||
|
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 | 56 | | 0.970405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.033762 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.049421 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.068704 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.034263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197364
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9882 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6747
|
|||
|
|
|||
|
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 | 57 | | 0.967695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.035394 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.059546 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.079826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.9184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 53.1461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 46.8539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 46 | | 0.553890 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.441298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.155888 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.539482 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.290330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
Printed all single excitations greater than 0.145803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.136900
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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 0.5345816691 14.5467071901
|
|||
|
2 0.6703864998 18.2421446159
|
|||
|
3 1.3870962984 37.7448103122
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.128485822397607
|
|||
|
@@ 7 2 -196.992680991695266
|
|||
|
@@ 7 3 -196.275971193110962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2281 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2051 % / 0.5668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3380
|
|||
|
|
|||
|
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 | 56 | | 0.988270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.019236 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.025681 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.031033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199227
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2174 % / 0.6596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6311
|
|||
|
|
|||
|
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 | 57 | | 0.987959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.023538 |
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.018855 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.030906 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.035509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 37.7448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.2257 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.7006 % / 23.0737 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 46 | | 0.800380 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.210483 |
|
|||
|
| 7 1 | 1 3 | 15 | | -0.222256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.153832 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.342334 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.293915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101537
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
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 0.5782306801 15.7344571987
|
|||
|
2 0.5826397815 15.8544349506
|
|||
|
3 1.4185136247 38.5997192486
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.084836811399271
|
|||
|
@@ 8 2 -197.080427710011861
|
|||
|
@@ 8 3 -196.244553866824589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4050 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.697075 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.697075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.041143 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.049219 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.041143 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.049219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8544 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5181 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2683
|
|||
|
|
|||
|
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 | 37 | | -0.697380 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.697380 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.038721 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.048985 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038721 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197502
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.5997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0117
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 38 | | 0.006961 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.003364 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.006962 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.003365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.659145 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.658938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9321
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002330
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199986
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
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 0.5627411460 15.3129655355
|
|||
|
2 0.5849134282 15.9163040234
|
|||
|
3 1.4051781364 38.2368421538
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.100326345485172
|
|||
|
@@ 8 2 -197.078154063354589
|
|||
|
@@ 8 3 -196.257889355092203
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2566 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1776 % / 0.5658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5547
|
|||
|
|
|||
|
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 | 37 | | 0.703133 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019797 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.022903 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.019797 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9163 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2018 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1907 % / 0.6075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1483
|
|||
|
|
|||
|
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 | 37 | | 0.703393 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.703393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.020803 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022945 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.020803 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199200
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.2368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0084 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0931 % / 99.8985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0091
|
|||
|
|
|||
|
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 | 37 | | 0.003205 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.003076 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.001859 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.003205 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.003076 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.001859 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.004268 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.004268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.686303 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.686303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001830
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -197.6630674915197972
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -197.6726126796566803
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -197.6724228205745817
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -197.6725147497041633
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -197.6725353143892505
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -197.6725320401072565
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -197.6725320814988720
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -197.6725321363760202
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -197.6725321250926868
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -197.6725321249847696
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -197.672532124985
|
|||
|
Final 2-norm of the CC vector function: 4.19272443D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
|
|||
|
Total RSTAR energy: -197.6630674915
|
|||
|
|
|||
|
Total CC3 energy: -197.6725321250
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
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= 1.320521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8894346609 24.2027482860
|
|||
|
2 1.0165888336 27.6627893337
|
|||
|
3 1.1822948836 32.1718803267
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.783097464134670
|
|||
|
@@ 1 2 -196.655943291420755
|
|||
|
@@ 1 3 -196.490237241400422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2638
|
|||
|
|
|||
|
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 | 82 | | 0.696594 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.696594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055405 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.055405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197499
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6628 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7667 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4706
|
|||
|
|
|||
|
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 | 82 | | 0.667965 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.667965 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055376 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.080668 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.055376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.4441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1257
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.093525 |
|
|||
|
| 2 2 | 1 1 | 40 | | -0.054725 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.054725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.365342 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.365342 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.461088 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.461088 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.452659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024947
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198438
|
|||
|
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= 1.182295
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889307 24.199278
|
|||
|
2 1.016331 27.655763
|
|||
|
3 1.189188 32.359451
|
|||
|
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= 1.189188
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889317 24.199549
|
|||
|
2 1.016349 27.656252
|
|||
|
3 1.188859 32.350505
|
|||
|
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= 1.188859
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889317 24.199536
|
|||
|
2 1.016348 27.656229
|
|||
|
3 1.188874 32.350914
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -196.483657870723363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5292 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2827
|
|||
|
|
|||
|
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 | 82 | | 0.696645 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.696645 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055129 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.055129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197514
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031438
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4949
|
|||
|
|
|||
|
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 | 82 | | 0.668113 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.668113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055028 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.080001 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.055028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9514
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035809
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6766 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1306
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | -0.097636 |
|
|||
|
| 2 2 | 1 1 | 40 | | -0.056374 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.056374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.365752 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.365752 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.461362 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.461362 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.448528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025897
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198316
|
|||
|
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= 1.016348
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889171 24.195568
|
|||
|
2 1.016061 27.648435
|
|||
|
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= 1.016061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889170 24.195558
|
|||
|
2 1.016061 27.648417
|
|||
|
|
|||
|
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 -196.656471475768456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5452 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3037
|
|||
|
|
|||
|
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 | 82 | | 0.696702 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.696702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054833 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8242 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5216
|
|||
|
|
|||
|
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 | 82 | | 0.668271 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.668271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054647 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.079277 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196799
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035642
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.889170
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.889077 24.193013
|
|||
|
|
|||
|
Converged root to diff. 0.000094 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -196.783455237460657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5565 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3186
|
|||
|
|
|||
|
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 | 82 | | 0.696743 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.696743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054628 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197541
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031263
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
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= 1.228590
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8280206020 22.5315867350
|
|||
|
2 0.8621404874 23.4600360444
|
|||
|
3 1.2251557429 33.3381836373
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -196.844511522976461
|
|||
|
@@ 1 2 -196.810391637628328
|
|||
|
@@ 1 3 -196.447376382077238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5316 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3394 % / 0.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3290
|
|||
|
|
|||
|
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 | 82 | | 0.692166 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.692166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199345
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1832 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1891 % / 0.6276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0198
|
|||
|
|
|||
|
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 | 82 | | -0.700736 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.700736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.3295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.9654 % / 0.7051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.689223 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.327466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.567037 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.162886
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.116053
|
|||
|
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= 1.225156
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.828014 22.531397
|
|||
|
2 0.862133 23.459846
|
|||
|
3 1.225287 33.341746
|
|||
|
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= 1.225287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.828014 22.531404
|
|||
|
2 0.862134 23.459853
|
|||
|
3 1.225284 33.341686
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -196.447247687972975
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5314 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3394 % / 0.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3292
|
|||
|
|
|||
|
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 | 82 | | 0.692166 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.692166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199345
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1832 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1891 % / 0.6276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0198
|
|||
|
|
|||
|
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 | 82 | | -0.700736 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.700736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.3417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.5175 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 31.7700 % / 0.7125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.695964 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.330780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.556535 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164338
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113987
|
|||
|
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= 0.862134
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.827562 22.519110
|
|||
|
2 0.861760 23.449679
|
|||
|
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= 0.861760
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.827561 22.519093
|
|||
|
2 0.861759 23.449662
|
|||
|
|
|||
|
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 -196.810772865332240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3325 % / 0.3116 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4201
|
|||
|
|
|||
|
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 | 82 | | 0.692184 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.692184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199355
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1869 % / 0.6174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1055
|
|||
|
|
|||
|
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 | 82 | | -0.700775 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.700775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.042057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017937
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.827561
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.827526 22.518125
|
|||
|
|
|||
|
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 -196.845006247218549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3566 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3320 % / 0.3113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4272
|
|||
|
|
|||
|
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 | 82 | | 0.692186 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.692186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016042
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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= 1.303683
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5325181962 14.4905572344
|
|||
|
2 1.1710413899 31.8656571862
|
|||
|
3 1.2727468369 34.6332031810
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.140013928827528
|
|||
|
@@ 2 2 -196.501490735088197
|
|||
|
@@ 2 3 -196.399785288081972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9477 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8659
|
|||
|
|
|||
|
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 | 52 | | 0.976691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057516 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.101319 |
|
|||
|
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040781 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081905 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0621
|
|||
|
|
|||
|
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 | 22 | | 0.056879 |
|
|||
|
| 1 2 | 2 1 | 23 | | 0.013065 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.016946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.203511 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.530909 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.792473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.9242 %
|
|||
|
|
|||
|
Double Excitation Contribution : 33.0758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4224
|
|||
|
|
|||
|
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 | 22 | | 0.195412 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.779228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.415782 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.266371 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.193794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115023
|
|||
|
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= 1.272747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532425 14.488015
|
|||
|
2 1.173004 31.919057
|
|||
|
3 1.273244 34.646730
|
|||
|
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= 1.273244
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532427 14.488064
|
|||
|
2 1.172973 31.918228
|
|||
|
3 1.273237 34.646531
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -196.399295504224767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8734
|
|||
|
|
|||
|
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 | 52 | | 0.976753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057435 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.101100 |
|
|||
|
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040713 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081682 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3895 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6105 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0625
|
|||
|
|
|||
|
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 | 22 | | 0.057080 |
|
|||
|
| 1 2 | 2 1 | 23 | | 0.013180 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.017460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.204618 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.529905 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.792736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012482
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 68.4504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 31.5496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4730
|
|||
|
|
|||
|
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 | 22 | | 0.194619 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.788955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.405837 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.260082 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.188262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.165470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.112338
|
|||
|
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= 1.172973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532143 14.480341
|
|||
|
2 1.179067 32.084036
|
|||
|
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= 1.179067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532159 14.480772
|
|||
|
2 1.178708 32.074263
|
|||
|
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= 1.178708
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532157 14.480739
|
|||
|
2 1.178728 32.074822
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -196.493804059875487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9946 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8955
|
|||
|
|
|||
|
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 | 52 | | 0.976934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057206 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.100447 |
|
|||
|
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040530 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081022 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.040354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4032 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5968 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0636
|
|||
|
|
|||
|
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 | 22 | | 0.057532 |
|
|||
|
| 1 2 | 2 1 | 23 | | 0.013473 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.019114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.207907 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.526860 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.793506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199596
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.532157
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.530799 14.443783
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.530799
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.530796 14.443702
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -197.141735841266154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0168
|
|||
|
|
|||
|
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 | 52 | | 0.977887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055934 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.097028 |
|
|||
|
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.039501 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.077601 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039097
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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= 1.294659
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5137618925 13.9801722484
|
|||
|
2 1.1398606017 31.0171847797
|
|||
|
3 1.1789864911 32.0818543868
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -197.158770232517952
|
|||
|
@@ 2 2 -196.532671523246449
|
|||
|
@@ 2 3 -196.493545633917961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3403 % / 0.9079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8948
|
|||
|
|
|||
|
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 | 52 | | 0.988168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.047235 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034903 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1358 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 70.5910 % / 29.2732 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0369
|
|||
|
|
|||
|
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 | 22 | | 0.029102 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.020811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.387152 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.826879 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.214036 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.273120 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.7943 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.0825 % / 63.1232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3479
|
|||
|
|
|||
|
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 | 22 | | -0.263512 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.178020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.575696 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.501232 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.267631 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.434087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065709
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188898
|
|||
|
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= 1.178986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513403 13.970412
|
|||
|
2 1.146346 31.193657
|
|||
|
3 1.185256 32.252466
|
|||
|
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= 1.185256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513425 13.971012
|
|||
|
2 1.146007 31.184430
|
|||
|
3 1.184929 32.243553
|
|||
|
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= 1.184929
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513424 13.970966
|
|||
|
2 1.146024 31.184912
|
|||
|
3 1.184944 32.243973
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -196.487587898012094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3363 % / 0.8983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9443
|
|||
|
|
|||
|
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 | 52 | | 0.988241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.046854 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034528 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198762
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.5747 % / 30.2688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0396
|
|||
|
|
|||
|
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 | 22 | | 0.032044 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.021515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.394269 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.820751 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.216760 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.277989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.3373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.5627 % / 61.1000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3751
|
|||
|
|
|||
|
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 | 22 | | -0.272603 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.200932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.567806 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.505715 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.263178 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.425572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187257
|
|||
|
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= 1.146024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513311 13.967895
|
|||
|
2 1.148106 31.241564
|
|||
|
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= 1.148106
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513321 13.968182
|
|||
|
2 1.147996 31.238570
|
|||
|
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= 1.147996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513321 13.968167
|
|||
|
2 1.148002 31.238729
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -196.524529932085841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7700 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3350 % / 0.8950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9609
|
|||
|
|
|||
|
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 | 52 | | 0.988265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.046728 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034405 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.2291 % / 30.6072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0405
|
|||
|
|
|||
|
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 | 22 | | 0.033052 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.021674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.396690 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.818664 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.217660 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.279620 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199836
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.513321
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511905 13.929657
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.511905
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511901 13.929527
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -197.160631416806297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3183 % / 0.8538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1825
|
|||
|
|
|||
|
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 | 52 | | 0.988579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.045089 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032816 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.039389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021653
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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= 1.303683
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5325181962 14.4905572344
|
|||
|
2 1.1710413899 31.8656571862
|
|||
|
3 1.2727468369 34.6332031810
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.140013928827528
|
|||
|
@@ 3 2 -196.501490735088169
|
|||
|
@@ 3 3 -196.399785288081972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9477 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0523 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8659
|
|||
|
|
|||
|
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 | 55 | | 0.976691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040567 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057516 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081905 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.101319 |
|
|||
|
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0621
|
|||
|
|
|||
|
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 | 25 | | 0.056879 |
|
|||
|
| 1 3 | 2 1 | 26 | | 0.013065 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.016946 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.530909 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.203511 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.792473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199615
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.9242 %
|
|||
|
|
|||
|
Double Excitation Contribution : 33.0758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4224
|
|||
|
|
|||
|
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 | 25 | | 0.195412 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.779228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.266371 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.415782 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.193794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115023
|
|||
|
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= 1.272747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532425 14.488015
|
|||
|
2 1.173004 31.919057
|
|||
|
3 1.273244 34.646730
|
|||
|
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= 1.273244
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532427 14.488064
|
|||
|
2 1.172973 31.918228
|
|||
|
3 1.273237 34.646531
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -196.399295504224767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8734
|
|||
|
|
|||
|
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 | 55 | | 0.976753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040510 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057435 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081682 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.101100 |
|
|||
|
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3895 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6105 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0625
|
|||
|
|
|||
|
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 | 25 | | 0.057080 |
|
|||
|
| 1 3 | 2 1 | 26 | | 0.013180 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.017460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.529905 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.204618 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.792736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012482
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.6465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 68.4504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 31.5496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4730
|
|||
|
|
|||
|
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 | 25 | | 0.194619 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.788955 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.260082 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.405837 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.188262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.165470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.112338
|
|||
|
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= 1.172973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532143 14.480341
|
|||
|
2 1.179067 32.084036
|
|||
|
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= 1.179067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532159 14.480772
|
|||
|
2 1.178708 32.074263
|
|||
|
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= 1.178708
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.532157 14.480739
|
|||
|
2 1.178728 32.074822
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -196.493804059875487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9946 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8955
|
|||
|
|
|||
|
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 | 55 | | 0.976934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.040354 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057206 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081022 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.100447 |
|
|||
|
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4032 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5968 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0636
|
|||
|
|
|||
|
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 | 25 | | 0.057532 |
|
|||
|
| 1 3 | 2 1 | 26 | | 0.013473 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.019114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.526860 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.207907 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.793506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199596
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.532157
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.530799 14.443783
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.530799
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.530796 14.443702
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -197.141735841266154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0168
|
|||
|
|
|||
|
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 | 55 | | 0.977887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039472 |
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055934 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.077601 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.097028 |
|
|||
|
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.039501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039097
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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= 1.294659
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5137618925 13.9801722484
|
|||
|
2 1.1398606017 31.0171847797
|
|||
|
3 1.1789864911 32.0818543868
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -197.158770232517952
|
|||
|
@@ 3 2 -196.532671523246449
|
|||
|
@@ 3 3 -196.493545633917961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7518 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3403 % / 0.9079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8948
|
|||
|
|
|||
|
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 | 55 | | 0.988168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041504 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.047235 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.0172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1358 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 70.5910 % / 29.2732 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0369
|
|||
|
|
|||
|
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 | 25 | | 0.029102 |
|
|||
|
| 3 1 | 1 3 | 15 | | 0.020811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.214036 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.387152 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.826879 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.273120 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.0819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.7943 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.0825 % / 63.1232 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3479
|
|||
|
|
|||
|
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 | 25 | | -0.263512 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.178020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.267631 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.575696 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.501232 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.434087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065709
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188898
|
|||
|
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= 1.178986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513403 13.970412
|
|||
|
2 1.146346 31.193657
|
|||
|
3 1.185256 32.252466
|
|||
|
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= 1.185256
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513425 13.971012
|
|||
|
2 1.146007 31.184430
|
|||
|
3 1.184929 32.243553
|
|||
|
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= 1.184929
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513424 13.970966
|
|||
|
2 1.146024 31.184912
|
|||
|
3 1.184944 32.243973
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -196.487587898012094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9710 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7654 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3363 % / 0.8983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9443
|
|||
|
|
|||
|
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 | 55 | | 0.988241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041126 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.046854 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198762
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.5747 % / 30.2688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0396
|
|||
|
|
|||
|
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 | 25 | | 0.032044 |
|
|||
|
| 3 1 | 1 3 | 15 | | 0.021515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.216760 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.394269 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.820751 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.277989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007910
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.3373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.5627 % / 61.1000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3751
|
|||
|
|
|||
|
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 | 25 | | -0.272603 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.200932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.263178 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.567806 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.505715 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.425572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.070249
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187257
|
|||
|
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= 1.146024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513311 13.967895
|
|||
|
2 1.148106 31.241564
|
|||
|
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= 1.148106
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513321 13.968182
|
|||
|
2 1.147996 31.238570
|
|||
|
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= 1.147996
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513321 13.968167
|
|||
|
2 1.148002 31.238729
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -196.524529932085841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7700 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3350 % / 0.8950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9609
|
|||
|
|
|||
|
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 | 55 | | 0.988265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041002 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.046728 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198766
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.2291 % / 30.6072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0405
|
|||
|
|
|||
|
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 | 25 | | 0.033052 |
|
|||
|
| 3 1 | 1 3 | 15 | | 0.021674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.217660 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.396690 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.818664 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.279620 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199836
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.513321
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511905 13.929657
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.511905
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511901 13.929527
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -197.160631416806325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3183 % / 0.8538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1825
|
|||
|
|
|||
|
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 | 55 | | 0.988579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.039389 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.045089 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198824
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021653
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
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= 1.368606
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8851220098 24.0853950805
|
|||
|
2 0.8894826828 24.2040550301
|
|||
|
3 1.1517214672 31.3399353474
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.787410115217796
|
|||
|
@@ 4 2 -196.783049442171972
|
|||
|
@@ 4 3 -196.520810657762468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7780
|
|||
|
|
|||
|
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 | 37 | | -0.694541 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.694541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049885 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049885 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049885 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034107
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7467 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4533
|
|||
|
|
|||
|
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 | 37 | | 0.693846 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.693846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.051247 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059327 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.051247 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196720
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.3399 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1934 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0440
|
|||
|
|
|||
|
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 | 17 | | -0.030047 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.030047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.831818 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.364702 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.364702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008796
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199806
|
|||
|
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= 1.151721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884880 24.078802
|
|||
|
2 0.889280 24.198539
|
|||
|
3 1.163592 31.662961
|
|||
|
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= 1.163592
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884891 24.079106
|
|||
|
2 0.889289 24.198789
|
|||
|
3 1.162984 31.646395
|
|||
|
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= 1.162984
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884890 24.079085
|
|||
|
2 0.889288 24.198771
|
|||
|
3 1.163016 31.647269
|
|||
|
|
|||
|
Converged root to diff. -0.000032 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -196.509516344874640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8076
|
|||
|
|
|||
|
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 | 37 | | -0.694641 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.694641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049479 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049479 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049479 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197099
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1988 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7803 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4826
|
|||
|
|
|||
|
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 | 37 | | 0.693966 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.693966 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050869 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.058906 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050869 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.058906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035887
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2079 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7921 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0456
|
|||
|
|
|||
|
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 | 17 | | -0.031287 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.031287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.830470 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.365932 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.365932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009118
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199792
|
|||
|
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= 0.889288
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884635 24.072145
|
|||
|
2 0.889076 24.192989
|
|||
|
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= 0.889076
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884635 24.072139
|
|||
|
2 0.889076 24.192984
|
|||
|
|
|||
|
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 -196.783456296298482
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8422
|
|||
|
|
|||
|
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 | 37 | | -0.694759 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.694759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049011 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049011 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049011 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197133
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5166
|
|||
|
|
|||
|
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 | 37 | | 0.694103 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.694103 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050428 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.058423 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050428 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.058423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196793
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035673
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.884635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.884630 24.072011
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -196.787901980812478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8422
|
|||
|
|
|||
|
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 | 37 | | -0.694759 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.694759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049011 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049011 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049011 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197133
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033743
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
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= 1.431223
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8624023375 23.4671613490
|
|||
|
2 0.8854984602 24.0956388182
|
|||
|
3 1.2157822263 33.0831172763
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -196.810129787496464
|
|||
|
@@ 4 2 -196.787033664769979
|
|||
|
@@ 4 3 -196.456749898656739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1906 % / 0.6344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9644
|
|||
|
|
|||
|
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 | 37 | | 0.700707 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.700707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018971 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024105 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018971 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1980 % / 0.7528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2068
|
|||
|
|
|||
|
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 | 37 | | 0.701605 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.701606 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028975 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199047
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019501
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3075 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0151 % / 99.6774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0555
|
|||
|
|
|||
|
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 | 17 | | 0.037242 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.037231 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.011443 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.011446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.444034 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.536438 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.536399 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.444033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199692
|
|||
|
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= 1.215782
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.862125 23.459625
|
|||
|
2 0.885267 24.089328
|
|||
|
3 1.111518 30.245940
|
|||
|
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= 1.111518
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.862005 23.456346
|
|||
|
2 0.885163 24.086518
|
|||
|
3 1.117226 30.401263
|
|||
|
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= 1.117226
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.862016 23.456641
|
|||
|
2 0.885174 24.086808
|
|||
|
3 1.116923 30.393020
|
|||
|
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= 1.116923
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.862015 23.456625
|
|||
|
2 0.885173 24.086793
|
|||
|
3 1.116939 30.393458
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -196.555593059310951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1883 % / 0.6243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0481
|
|||
|
|
|||
|
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 | 37 | | 0.700748 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.700748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018688 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023778 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018688 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199186
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1954 % / 0.7397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2923
|
|||
|
|
|||
|
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 | 37 | | 0.701659 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.701659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028631 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199063
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2583 % / 99.6568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0292
|
|||
|
|
|||
|
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 | 17 | | -0.018345 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.018345 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.008566 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.008566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.840543 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.360251 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.360251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005828
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199915
|
|||
|
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= 0.885173
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.861780 23.450239
|
|||
|
2 0.884974 24.081364
|
|||
|
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= 0.884974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.861780 23.450230
|
|||
|
2 0.884974 24.081355
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -196.787558592542126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1870 % / 0.6180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1004
|
|||
|
|
|||
|
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 | 37 | | 0.700773 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.700773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018513 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023572 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018513 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199193
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0743 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1939 % / 0.7318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3454
|
|||
|
|
|||
|
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 | 37 | | 0.701691 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.701691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.028411 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.028411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019243
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.861780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.861759 23.449659
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -196.810772981467267
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1868 % / 0.6176 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1048
|
|||
|
|
|||
|
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 | 37 | | 0.700775 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.700775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018505 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023561 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018505 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017938
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
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= 1.233089
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5810345327 15.8107539083
|
|||
|
2 0.6170270447 16.7901599823
|
|||
|
3 1.2061297174 32.8204591479
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.091497592294473
|
|||
|
@@ 5 2 -197.055505080245155
|
|||
|
@@ 5 3 -196.466402407559400
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4989
|
|||
|
|
|||
|
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 | 83 | | 0.694889 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.694889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040477 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041579 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066791 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041579 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040477 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.066791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5215 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2676
|
|||
|
|
|||
|
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 | 83 | | 0.693471 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.693471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.047078 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041390 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066308 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.041390 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.047078 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.066308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8205 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.9780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.0220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 70 | | 0.131229 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.345716 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.616951 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.616951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9476
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185496
|
|||
|
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= 1.206130
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580987 15.809447
|
|||
|
2 0.616970 16.788609
|
|||
|
3 1.207587 32.860110
|
|||
|
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= 1.207587
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580990 15.809533
|
|||
|
2 0.616970 16.788602
|
|||
|
3 1.207509 32.858002
|
|||
|
|
|||
|
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -196.465022733018657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8036 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1964 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5032
|
|||
|
|
|||
|
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 | 83 | | 0.694907 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.694907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040416 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041551 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066721 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041551 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040416 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.066721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196778
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2719
|
|||
|
|
|||
|
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 | 83 | | 0.693491 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.693491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.047000 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041362 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.066231 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.041362 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.047000 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.066231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.8580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.0986 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.9014 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 70 | | 0.132320 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.360723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.612782 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.612782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
Printed all single excitations greater than 0.077714
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184284
|
|||
|
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= 0.616970
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580108 15.785534
|
|||
|
2 0.615945 16.760703
|
|||
|
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= 0.615945
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580106 15.785494
|
|||
|
2 0.615943 16.760656
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.056589340233984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8965 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5876
|
|||
|
|
|||
|
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 | 83 | | 0.695241 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.695241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039053 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.041020 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.065255 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.041020 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039053 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6377 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3611
|
|||
|
|
|||
|
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 | 83 | | 0.693888 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.693888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.045492 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040761 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.064646 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.040761 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.045492 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.064646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196609
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036673
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.580106
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580067 15.784440
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.092464626251541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9010 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0990 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5918
|
|||
|
|
|||
|
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 | 83 | | 0.695257 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.695257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038998 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040990 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.065192 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.040990 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038998 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.065192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035208
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
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= 1.189824
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5384126674 14.6509539572
|
|||
|
2 0.5661376945 15.4053903211
|
|||
|
3 1.1890644408 32.3560893482
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -197.134119457547285
|
|||
|
@@ 5 2 -197.106394430474666
|
|||
|
@@ 5 3 -196.483467684213082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2489 % / 0.5794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9419
|
|||
|
|
|||
|
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 | 83 | | 0.699917 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.699917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.019317 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020115 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025887 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020115 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025887 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.019317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4054 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0776 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2193 % / 0.7032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3638
|
|||
|
|
|||
|
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 | 83 | | -0.702485 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.702485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.024701 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026266 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.024701 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4272 % / 7.1945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 71 | | 0.226562 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.914734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.173995 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.173995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192227
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055215
|
|||
|
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= 1.189064
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.538410 14.650886
|
|||
|
2 0.566135 15.405323
|
|||
|
3 1.189065 32.356098
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -196.483467357263720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1717 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2489 % / 0.5794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9419
|
|||
|
|
|||
|
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 | 83 | | 0.699917 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.699917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.019317 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020115 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025887 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020115 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025887 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.019317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0776 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2193 % / 0.7032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3638
|
|||
|
|
|||
|
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 | 83 | | -0.702485 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.702485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.024701 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026266 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.024701 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.3561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3784 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4272 % / 7.1945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4815
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 71 | | 0.226562 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.914734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.173995 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.173995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192227
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055215
|
|||
|
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= 0.566135
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537320 14.621210
|
|||
|
2 0.565127 15.377896
|
|||
|
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= 0.565127
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537317 14.621150
|
|||
|
2 0.565125 15.377836
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -197.107407044039633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2405 % / 0.5612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1233
|
|||
|
|
|||
|
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 | 83 | | 0.700008 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.700008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.018667 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019462 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025200 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019462 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025200 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.018667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1069 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2123 % / 0.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5344
|
|||
|
|
|||
|
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 | 83 | | -0.702590 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.702590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.023983 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.025549 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.023983 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018900
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.537317
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537283 14.620218
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -197.135248987785957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2402 % / 0.5606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1300
|
|||
|
|
|||
|
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 | 83 | | 0.700012 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.700012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.018648 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019441 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025177 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019441 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025177 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.018648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017897
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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= 1.393475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5581588784 15.1882756911
|
|||
|
2 0.6830985508 18.5880571192
|
|||
|
3 1.1681347587 31.7865637291
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.114373246558159
|
|||
|
@@ 6 2 -196.989433574181305
|
|||
|
@@ 6 3 -196.504397366245996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7258 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2742 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4353
|
|||
|
|
|||
|
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 | 53 | | 0.967756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.038742 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.038147 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.082232 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061322 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196699
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0377 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9232
|
|||
|
|
|||
|
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 | 54 | | 0.963647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040511 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.095464 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.074012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195998
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 46 | | 0.032421 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.034059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.587282 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.762041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199767
|
|||
|
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= 1.168135
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557703 15.175859
|
|||
|
2 0.682650 18.575851
|
|||
|
3 1.184663 32.236328
|
|||
|
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= 1.184663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557732 15.176648
|
|||
|
2 0.682678 18.576615
|
|||
|
3 1.183549 32.205994
|
|||
|
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= 1.183549
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557729 15.176581
|
|||
|
2 0.682675 18.576543
|
|||
|
3 1.183620 32.207948
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -196.488911763799194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4717
|
|||
|
|
|||
|
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 | 53 | | 0.967911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.038442 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037914 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.081291 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.060424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196741
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1078 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9692
|
|||
|
|
|||
|
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 | 54 | | 0.963937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040183 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.094373 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.072929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196069
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 46 | | 0.036048 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.041310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.602724 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.748893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011272
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199682
|
|||
|
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= 0.682675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556974 15.156033
|
|||
|
2 0.681919 18.555967
|
|||
|
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= 0.681919
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556973 15.156001
|
|||
|
2 0.681918 18.555932
|
|||
|
|
|||
|
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 -196.990614155250483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5431
|
|||
|
|
|||
|
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 | 53 | | 0.968208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037854 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037452 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079521 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.058767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196823
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0569
|
|||
|
|
|||
|
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 | 54 | | 0.964467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.039541 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.092329 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.070930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038798
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556825 15.151979
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556825
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556825 15.151973
|
|||
|
|
|||
|
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 -197.115707353743403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5581
|
|||
|
|
|||
|
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 | 53 | | 0.968285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037727 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037346 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079167 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.058438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035415
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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= 1.387096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5379672340 14.6388330954
|
|||
|
2 0.6741210175 18.3437660114
|
|||
|
3 1.1482529773 31.2455529350
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -197.134564891032994
|
|||
|
@@ 6 2 -196.998411107477807
|
|||
|
@@ 6 3 -196.524279147706324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2574 % / 0.7148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0926
|
|||
|
|
|||
|
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 | 53 | | 0.987447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019980 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037401 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024382 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8328 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2921 % / 0.8751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2019
|
|||
|
|
|||
|
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 | 54 | | 0.986786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021904 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.043087 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030090 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.038188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.7161 % / 94.0317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0503
|
|||
|
|
|||
|
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 | 54 | | 0.032709 |
|
|||
|
| 1 6 | 3 1 | 55 | | 0.010163 |
|
|||
|
| 2 5 | 1 2 | 46 | | -0.029886 |
|
|||
|
| 4 7 | 1 1 | 66 | | 0.010163 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.015717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.404462 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.308833 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.233047 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.791377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199748
|
|||
|
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= 1.148253
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537462 14.625083
|
|||
|
2 0.673588 18.329251
|
|||
|
3 1.165174 31.706010
|
|||
|
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= 1.165174
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537493 14.625936
|
|||
|
2 0.673620 18.330132
|
|||
|
3 1.164069 31.675923
|
|||
|
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= 1.164069
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537490 14.625840
|
|||
|
2 0.673616 18.330018
|
|||
|
3 1.164141 31.677896
|
|||
|
|
|||
|
Converged root to diff. -0.000073 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -196.508390825444309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0416 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2538 % / 0.7046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1657
|
|||
|
|
|||
|
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 | 53 | | 0.987494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019826 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.036926 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023941 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8561 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2859 % / 0.8581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2961
|
|||
|
|
|||
|
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 | 54 | | 0.986871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021697 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.042511 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029547 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.037626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198853
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.6153 % / 93.1077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0527
|
|||
|
|
|||
|
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 | 54 | | 0.029659 |
|
|||
|
| 2 5 | 1 2 | 46 | | -0.034152 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.020628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.382686 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.326342 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.250774 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.788422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010527
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199723
|
|||
|
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= 0.673616
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536711 14.604655
|
|||
|
2 0.672783 18.307361
|
|||
|
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= 0.672783
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536709 14.604603
|
|||
|
2 0.672781 18.307297
|
|||
|
|
|||
|
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 -196.999751324805970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0656 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2475 % / 0.6869 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.987580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019545 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.036111 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023209 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
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 : 18.3073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2755 % / 0.8293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4611
|
|||
|
|
|||
|
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 | 54 | | 0.987016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021331 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.041519 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028619 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.036661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021022
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.536709
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536540 14.600002
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.536540
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536540 14.599992
|
|||
|
|
|||
|
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 -197.135992261068822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0712 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2460 % / 0.6828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3278
|
|||
|
|
|||
|
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 | 53 | | 0.987604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019478 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.035925 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023045 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019275
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
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= 1.393475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5581588784 15.1882756911
|
|||
|
2 0.6830985508 18.5880571192
|
|||
|
3 1.1681347587 31.7865637291
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.114373246558159
|
|||
|
@@ 7 2 -196.989433574181305
|
|||
|
@@ 7 3 -196.504397366245996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7258 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2742 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4353
|
|||
|
|
|||
|
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 | 56 | | 0.967756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.038742 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061322 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.082232 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.038147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196699
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5881 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0377 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9232
|
|||
|
|
|||
|
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 | 57 | | 0.963647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040511 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.074012 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.095464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195998
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 46 | | 0.032421 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.034059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.587282 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.762041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9632
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199767
|
|||
|
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= 1.168135
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557703 15.175859
|
|||
|
2 0.682650 18.575851
|
|||
|
3 1.184663 32.236328
|
|||
|
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= 1.184663
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557732 15.176648
|
|||
|
2 0.682678 18.576615
|
|||
|
3 1.183549 32.205994
|
|||
|
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= 1.183549
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.557729 15.176581
|
|||
|
2 0.682675 18.576543
|
|||
|
3 1.183620 32.207948
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -196.488911763799194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4717
|
|||
|
|
|||
|
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 | 56 | | 0.967911 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.038442 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.060424 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.081291 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196741
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1078 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9692
|
|||
|
|
|||
|
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 | 57 | | 0.963937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040183 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.072929 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.094373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196069
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.2079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0565
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 46 | | 0.036048 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.041310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.602724 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.748893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011272
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199682
|
|||
|
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= 0.682675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556974 15.156033
|
|||
|
2 0.681919 18.555967
|
|||
|
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= 0.681919
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556973 15.156001
|
|||
|
2 0.681918 18.555932
|
|||
|
|
|||
|
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 -196.990614155250512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5431
|
|||
|
|
|||
|
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 | 56 | | 0.968208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037854 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.058767 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079521 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196823
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0569
|
|||
|
|
|||
|
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 | 57 | | 0.964467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.039541 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.070930 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.092329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038798
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556973
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556825 15.151979
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.556825
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.556825 15.151973
|
|||
|
|
|||
|
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 -197.115707353743403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5581
|
|||
|
|
|||
|
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 | 56 | | 0.968285 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037727 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.058438 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079167 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035415
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
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= 1.387096
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5379672340 14.6388330954
|
|||
|
2 0.6741210175 18.3437660114
|
|||
|
3 1.1482529773 31.2455529350
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -197.134564891033023
|
|||
|
@@ 7 2 -196.998411107477807
|
|||
|
@@ 7 3 -196.524279147706324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2574 % / 0.7148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0926
|
|||
|
|
|||
|
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 | 56 | | 0.987447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024382 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031627 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037401 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8328 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2921 % / 0.8751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2019
|
|||
|
|
|||
|
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 | 57 | | 0.986786 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030090 |
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021904 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.038188 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.043087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 5.7161 % / 94.0317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0503
|
|||
|
|
|||
|
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 | 57 | | 0.032709 |
|
|||
|
| 1 7 | 3 1 | 58 | | -0.010163 |
|
|||
|
| 3 5 | 1 2 | 46 | | -0.029886 |
|
|||
|
| 4 6 | 1 1 | 53 | | 0.010163 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.015717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.233047 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.404462 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.308833 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.791377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199748
|
|||
|
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= 1.148253
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537462 14.625083
|
|||
|
2 0.673588 18.329251
|
|||
|
3 1.165174 31.706010
|
|||
|
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= 1.165174
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537493 14.625936
|
|||
|
2 0.673620 18.330132
|
|||
|
3 1.164069 31.675923
|
|||
|
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= 1.164069
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.537490 14.625840
|
|||
|
2 0.673616 18.330018
|
|||
|
3 1.164141 31.677896
|
|||
|
|
|||
|
Converged root to diff. -0.000073 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -196.508390825444309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0416 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2538 % / 0.7046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1657
|
|||
|
|
|||
|
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 | 56 | | 0.987494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023941 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031167 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.036926 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8561 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2859 % / 0.8581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2961
|
|||
|
|
|||
|
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 | 57 | | 0.986871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029547 |
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021697 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.037626 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.042511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198853
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.6779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.6153 % / 93.1077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0527
|
|||
|
|
|||
|
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 | 57 | | 0.029659 |
|
|||
|
| 3 5 | 1 2 | 46 | | -0.034152 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.020628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.250774 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.382686 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.326342 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.788422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010527
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199723
|
|||
|
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= 0.673616
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536711 14.604655
|
|||
|
2 0.672783 18.307361
|
|||
|
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= 0.672783
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536709 14.604603
|
|||
|
2 0.672781 18.307297
|
|||
|
|
|||
|
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 -196.999751324805999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0656 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2475 % / 0.6869 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.987580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023209 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030379 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.036111 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
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 : 18.3073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8952 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2755 % / 0.8293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4611
|
|||
|
|
|||
|
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 | 57 | | 0.987016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028619 |
|
|||
|
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021331 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.036661 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.041519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021022
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.536709
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536540 14.600002
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.536540
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.536540 14.599992
|
|||
|
|
|||
|
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 -197.135992261068822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0712 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2460 % / 0.6828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3278
|
|||
|
|
|||
|
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 | 56 | | 0.987604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023045 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030201 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.035925 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019275
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
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= 1.418514
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5814214787 15.8212832461
|
|||
|
2 0.5860229643 15.9464960374
|
|||
|
3 1.1580922403 31.5132929027
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.091110646239400
|
|||
|
@@ 8 2 -197.086509160686091
|
|||
|
@@ 8 3 -196.514439884635976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7605 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4653
|
|||
|
|
|||
|
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 | 37 | | 0.694751 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.694752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049957 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.058476 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.049957 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.058476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196734
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035997
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8945 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5858
|
|||
|
|
|||
|
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 | 37 | | -0.695133 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047328 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.058464 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.047328 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.058465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196870
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.5133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0073 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0085
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 38 | | 0.004999 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.003006 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.005000 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.003008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.668361 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.668071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9450
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 1.158092
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580895 15.806961
|
|||
|
2 0.585480 15.931727
|
|||
|
3 1.177109 32.030760
|
|||
|
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= 1.177109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580928 15.807852
|
|||
|
2 0.585514 15.932645
|
|||
|
3 1.175835 31.996086
|
|||
|
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= 1.175835
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580925 15.807779
|
|||
|
2 0.585511 15.932569
|
|||
|
3 1.175921 31.998425
|
|||
|
|
|||
|
Converged root to diff. -0.000086 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -196.496611617440209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5084
|
|||
|
|
|||
|
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 | 37 | | 0.694927 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.694927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049209 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.057720 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.049209 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.057720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9417 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0583 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6301
|
|||
|
|
|||
|
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 | 37 | | -0.695302 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.046590 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.057697 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.046590 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.057698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.9984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0076 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 38 | | 0.005093 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.003021 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.005094 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.003022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.667721 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.667367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9441
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199992
|
|||
|
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= 0.585511
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580071 15.784543
|
|||
|
2 0.584628 15.908543
|
|||
|
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= 0.584628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580070 15.784509
|
|||
|
2 0.584627 15.908507
|
|||
|
|
|||
|
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 -197.087905222122743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9006 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5914
|
|||
|
|
|||
|
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 | 37 | | 0.695255 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047851 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056334 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.047851 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.056334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0297 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9703 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7155
|
|||
|
|
|||
|
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 | 37 | | -0.695618 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.045254 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056293 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045254 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.056293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034469
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.580070
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580064 15.784333
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.092468547023117
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9006 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5914
|
|||
|
|
|||
|
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 | 37 | | 0.695255 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047851 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.056334 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.047851 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.056334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035210
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
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= 1.405178
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5666233598 15.4186059453
|
|||
|
2 0.5884899084 16.0136250007
|
|||
|
3 1.1486328699 31.2558903387
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -197.105908765206266
|
|||
|
@@ 8 2 -197.084042216602967
|
|||
|
@@ 8 3 -196.523899255096694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4186 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0642 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2224 % / 0.7134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2887
|
|||
|
|
|||
|
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 | 37 | | 0.702438 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.702438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024186 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027439 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024186 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199062
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9915 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2406 % / 0.7679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9072
|
|||
|
|
|||
|
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 | 37 | | 0.702636 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.702636 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025448 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.027559 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025448 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.2559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0567 % / 99.9402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0055
|
|||
|
|
|||
|
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 | 37 | | 0.002317 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.001737 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.001527 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.002317 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.001737 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.001527 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.002117 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.002117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.694241 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.694241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
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= 1.148633
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.566054 15.403120
|
|||
|
2 0.587946 15.998838
|
|||
|
3 1.166871 31.752186
|
|||
|
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= 1.166871
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.566089 15.404078
|
|||
|
2 0.587980 15.999746
|
|||
|
3 1.165679 31.719750
|
|||
|
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= 1.165679
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.566086 15.403974
|
|||
|
2 0.587976 15.999642
|
|||
|
3 1.165758 31.721881
|
|||
|
|
|||
|
Converged root to diff. -0.000078 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -196.506774404433997
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0789 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2189 % / 0.7022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3715
|
|||
|
|
|||
|
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 | 37 | | 0.702490 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.702490 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023822 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027074 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023822 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2367 % / 0.7557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9882
|
|||
|
|
|||
|
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 | 37 | | 0.702693 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.702693 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025067 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.027180 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025067 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.7219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0034 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0592 % / 99.9374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0058
|
|||
|
|
|||
|
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 | 37 | | 0.002460 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.001801 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.001544 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.002460 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.001801 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.001544 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.002217 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.002217 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.693690 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.693690 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
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= 0.587976
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.565155 15.378656
|
|||
|
2 0.587090 15.975531
|
|||
|
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= 0.587090
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.565153 15.378603
|
|||
|
2 0.587088 15.975477
|
|||
|
|
|||
|
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 -197.085444123915693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2125 % / 0.6814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5294
|
|||
|
|
|||
|
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 | 37 | | 0.702587 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.702587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023165 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026409 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023165 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2296 % / 0.7331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1428
|
|||
|
|
|||
|
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 | 37 | | 0.702799 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.702799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.024378 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.026496 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024378 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026496 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199035
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019623
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.565153
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.565128 15.377917
|
|||
|
|
|||
|
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -197.107404044341621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1069 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2123 % / 0.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5344
|
|||
|
|
|||
|
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 | 37 | | 0.702590 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.702590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023146 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026389 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023146 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018901
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
Total MP2 energy: -197.6581873579
|
|||
|
Total CC2 energy: -197.6599225080
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8891595 | 24.19526 | 195147.948 | 98.19 |
|
|||
|
| ^1Ag | 2 | 1.0093086 | 27.46468 | 221517.624 | 97.46 |
|
|||
|
| ^1Ag | 3 | 1.3195085 | 35.90565 | 289598.634 | 96.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8258159 | 22.47159 | 181245.641 | 99.44 |
|
|||
|
| ^3Ag | 2 | 0.8603668 | 23.41177 | 188828.685 | 99.34 |
|
|||
|
| ^3Ag | 3 | 1.2292104 | 33.44852 | 269780.496 | 99.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5217192 | 14.19670 | 114504.121 | 96.91 |
|
|||
|
| ^1B3u | 2 | 1.2832382 | 34.91869 | 281638.234 | 97.40 |
|
|||
|
| ^1B3u | 3 | 1.3041855 | 35.48869 | 286235.632 | 96.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5027454 | 13.68040 | 110339.850 | 98.97 |
|
|||
|
| ^3B3u | 2 | 1.2326539 | 33.54222 | 270536.248 | 99.25 |
|
|||
|
| ^3B3u | 3 | 1.2954393 | 35.25070 | 284316.065 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5217192 | 14.19670 | 114504.121 | 96.91 |
|
|||
|
| ^1B2u | 2 | 1.2832382 | 34.91869 | 281638.234 | 97.40 |
|
|||
|
| ^1B2u | 3 | 1.3041855 | 35.48869 | 286235.632 | 96.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5027454 | 13.68040 | 110339.850 | 98.97 |
|
|||
|
| ^3B2u | 2 | 1.2326539 | 33.54222 | 270536.248 | 99.25 |
|
|||
|
| ^3B2u | 3 | 1.2954393 | 35.25070 | 284316.065 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8837753 | 24.04875 | 193966.251 | 97.91 |
|
|||
|
| ^1B1g | 2 | 0.8891594 | 24.19526 | 195147.928 | 97.73 |
|
|||
|
| ^1B1g | 3 | 1.4774724 | 40.20407 | 324267.708 | 95.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8603670 | 23.41178 | 188828.718 | 99.34 |
|
|||
|
| ^3B1g | 2 | 0.8844763 | 24.06782 | 194120.108 | 99.26 |
|
|||
|
| ^3B1g | 3 | 1.4642691 | 39.84479 | 321369.919 | 98.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5774760 | 15.71392 | 126741.337 | 97.67 |
|
|||
|
| ^1B1u | 2 | 0.6124994 | 16.66696 | 134428.069 | 97.43 |
|
|||
|
| ^1B1u | 3 | 1.2252267 | 33.34011 | 268906.175 | 96.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5340918 | 14.53338 | 117219.594 | 99.32 |
|
|||
|
| ^3B1u | 2 | 0.5616204 | 15.28247 | 123261.429 | 99.25 |
|
|||
|
| ^3B1u | 3 | 1.1853076 | 32.25386 | 260144.943 | 98.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5539691 | 15.07427 | 121582.155 | 97.62 |
|
|||
|
| ^1B2g | 2 | 0.6778728 | 18.44586 | 148775.879 | 97.18 |
|
|||
|
| ^1B2g | 3 | 1.4189230 | 38.61086 | 311417.607 | 95.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5330940 | 14.50623 | 117000.608 | 99.22 |
|
|||
|
| ^3B2g | 2 | 0.6680890 | 18.17963 | 146628.581 | 99.09 |
|
|||
|
| ^3B2g | 3 | 1.4002297 | 38.10219 | 307314.885 | 98.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5539691 | 15.07427 | 121582.155 | 97.62 |
|
|||
|
| ^1B3g | 2 | 0.6778728 | 18.44586 | 148775.879 | 97.18 |
|
|||
|
| ^1B3g | 3 | 1.4189230 | 38.61086 | 311417.607 | 95.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5330940 | 14.50623 | 117000.608 | 99.22 |
|
|||
|
| ^3B3g | 2 | 0.6680890 | 18.17963 | 146628.581 | 99.09 |
|
|||
|
| ^3B3g | 3 | 1.4002297 | 38.10219 | 307314.885 | 98.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.5774765 | 15.71394 | 126741.447 | 97.67 |
|
|||
|
| ^1Au | 2 | 0.5817565 | 15.83040 | 127680.794 | 97.73 |
|
|||
|
| ^1Au | 3 | 1.7895803 | 48.69696 | 392767.476 | 95.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5616191 | 15.28243 | 123261.150 | 99.25 |
|
|||
|
| ^3Au | 2 | 0.5838246 | 15.88667 | 128134.683 | 99.20 |
|
|||
|
| ^3Au | 3 | 1.7742100 | 48.27871 | 389394.078 | 98.56 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.7707630268
|
|||
|
2 ^1Ag -196.6506139395
|
|||
|
3 ^1Ag -196.3404140305
|
|||
|
1 ^3Ag -196.8341065950
|
|||
|
2 ^3Ag -196.7995557043
|
|||
|
3 ^3Ag -196.4307121104
|
|||
|
1 ^1B3u -197.1382033390
|
|||
|
2 ^1B3u -196.3766842804
|
|||
|
3 ^1B3u -196.3557369933
|
|||
|
1 ^3B3u -197.1571771540
|
|||
|
2 ^3B3u -196.4272686512
|
|||
|
3 ^3B3u -196.3644831860
|
|||
|
1 ^1B2u -197.1382033390
|
|||
|
2 ^1B2u -196.3766842804
|
|||
|
3 ^1B2u -196.3557369933
|
|||
|
1 ^3B2u -197.1571771540
|
|||
|
2 ^3B2u -196.4272686512
|
|||
|
3 ^3B2u -196.3644831860
|
|||
|
1 ^1B1g -196.7761472337
|
|||
|
2 ^1B1g -196.7707631162
|
|||
|
3 ^1B1g -196.1824501064
|
|||
|
1 ^3B1g -196.7995555558
|
|||
|
2 ^3B1g -196.7754462084
|
|||
|
3 ^3B1g -196.1956534039
|
|||
|
1 ^1B1u -197.0824464806
|
|||
|
2 ^1B1u -197.0474231530
|
|||
|
3 ^1B1u -196.4346958097
|
|||
|
1 ^3B1u -197.1258307357
|
|||
|
2 ^3B1u -197.0983021096
|
|||
|
3 ^3B1u -196.4746149205
|
|||
|
1 ^1B2g -197.1059534422
|
|||
|
2 ^1B2g -196.9820497183
|
|||
|
3 ^1B2g -196.2409994751
|
|||
|
1 ^3B2g -197.1268285079
|
|||
|
2 ^3B2g -196.9918335309
|
|||
|
3 ^3B2g -196.2596928495
|
|||
|
1 ^1B3g -197.1059534422
|
|||
|
2 ^1B3g -196.9820497183
|
|||
|
3 ^1B3g -196.2409994751
|
|||
|
1 ^3B3g -197.1268285079
|
|||
|
2 ^3B3g -196.9918335309
|
|||
|
3 ^3B3g -196.2596928495
|
|||
|
1 ^1Au -197.0824459796
|
|||
|
2 ^1Au -197.0781659996
|
|||
|
3 ^1Au -195.8703421940
|
|||
|
1 ^3Au -197.0983033783
|
|||
|
2 ^3Au -197.0760979312
|
|||
|
3 ^3Au -195.8857125290
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
Total RSTAR energy: -197.6599225080
|
|||
|
Total CCSD energy: -197.6630674915
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8878414 | 24.15939 | 194858.660 | 97.90 |
|
|||
|
| ^1Ag | 2 | 1.0163110 | 27.65523 | 223054.479 | 97.43 |
|
|||
|
| ^1Ag | 3 | 1.3205208 | 35.93320 | 289820.809 | 94.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8247153 | 22.44164 | 181004.076 | 99.45 |
|
|||
|
| ^3Ag | 2 | 0.8597666 | 23.39544 | 188696.948 | 99.32 |
|
|||
|
| ^3Ag | 3 | 1.2285903 | 33.43164 | 269644.409 | 99.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5284985 | 14.38118 | 115992.018 | 96.96 |
|
|||
|
| ^1B3u | 2 | 1.2835155 | 34.92623 | 281699.095 | 96.36 |
|
|||
|
| ^1B3u | 3 | 1.3036825 | 35.47501 | 286125.237 | 95.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5090168 | 13.85105 | 111716.263 | 99.08 |
|
|||
|
| ^3B3u | 2 | 1.2329450 | 33.55014 | 270600.148 | 99.12 |
|
|||
|
| ^3B3u | 3 | 1.2946588 | 35.22946 | 284144.771 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5284985 | 14.38118 | 115992.018 | 96.96 |
|
|||
|
| ^1B2u | 2 | 1.2835155 | 34.92623 | 281699.095 | 96.36 |
|
|||
|
| ^1B2u | 3 | 1.3036825 | 35.47501 | 286125.237 | 95.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5090168 | 13.85105 | 111716.263 | 99.08 |
|
|||
|
| ^3B2u | 2 | 1.2329450 | 33.55014 | 270600.148 | 99.12 |
|
|||
|
| ^3B2u | 3 | 1.2946588 | 35.22946 | 284144.771 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8830244 | 24.02832 | 193801.454 | 97.60 |
|
|||
|
| ^1B1g | 2 | 0.8878411 | 24.15939 | 194858.597 | 97.32 |
|
|||
|
| ^1B1g | 3 | 1.3686057 | 37.24166 | 300374.228 | 2.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8597684 | 23.39549 | 188697.359 | 99.32 |
|
|||
|
| ^3B1g | 2 | 0.8832770 | 24.03519 | 193856.883 | 99.22 |
|
|||
|
| ^3B1g | 3 | 1.4312230 | 38.94556 | 314117.129 | 33.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5782302 | 15.73445 | 126906.868 | 97.40 |
|
|||
|
| ^1B1u | 2 | 0.6144642 | 16.72042 | 134859.312 | 97.22 |
|
|||
|
| ^1B1u | 3 | 1.2330888 | 33.55405 | 270631.701 | 95.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5344137 | 14.54214 | 117290.246 | 99.33 |
|
|||
|
| ^3B1u | 2 | 0.5627416 | 15.31298 | 123507.501 | 99.26 |
|
|||
|
| ^3B1u | 3 | 1.1898239 | 32.37675 | 261136.156 | 98.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5553236 | 15.11113 | 121879.452 | 97.38 |
|
|||
|
| ^1B2g | 2 | 0.6802694 | 18.51107 | 149301.876 | 96.99 |
|
|||
|
| ^1B2g | 3 | 1.3934746 | 37.91837 | 305832.321 | 53.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5345817 | 14.54671 | 117327.114 | 99.23 |
|
|||
|
| ^3B2g | 2 | 0.6703865 | 18.24214 | 147132.829 | 99.12 |
|
|||
|
| ^3B2g | 3 | 1.3870963 | 37.74481 | 304432.446 | 74.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5553236 | 15.11113 | 121879.452 | 97.38 |
|
|||
|
| ^1B3g | 2 | 0.6802694 | 18.51107 | 149301.876 | 96.99 |
|
|||
|
| ^1B3g | 3 | 1.3934746 | 37.91837 | 305832.321 | 53.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5345817 | 14.54671 | 117327.114 | 99.23 |
|
|||
|
| ^3B3g | 2 | 0.6703865 | 18.24214 | 147132.829 | 99.12 |
|
|||
|
| ^3B3g | 3 | 1.3870963 | 37.74481 | 304432.446 | 74.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.5782307 | 15.73446 | 126906.964 | 97.41 |
|
|||
|
| ^1Au | 2 | 0.5826398 | 15.85443 | 127874.650 | 97.52 |
|
|||
|
| ^1Au | 3 | 1.4185136 | 38.59972 | 311327.752 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5627411 | 15.31297 | 123507.404 | 99.26 |
|
|||
|
| ^3Au | 2 | 0.5849134 | 15.91630 | 128373.658 | 99.20 |
|
|||
|
| ^3Au | 3 | 1.4051781 | 38.23684 | 308400.951 | 0.01 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.7752261002
|
|||
|
2 ^1Ag -196.6467564959
|
|||
|
3 ^1Ag -196.3425467114
|
|||
|
1 ^3Ag -196.8383522318
|
|||
|
2 ^3Ag -196.8033009264
|
|||
|
3 ^3Ag -196.4344771529
|
|||
|
1 ^1B3u -197.1345689677
|
|||
|
2 ^1B3u -196.3795519614
|
|||
|
3 ^1B3u -196.3593849733
|
|||
|
1 ^3B3u -197.1540507375
|
|||
|
2 ^3B3u -196.4301224884
|
|||
|
3 ^3B3u -196.3684086420
|
|||
|
1 ^1B2u -197.1345689677
|
|||
|
2 ^1B2u -196.3795519614
|
|||
|
3 ^1B2u -196.3593849733
|
|||
|
1 ^3B2u -197.1540507375
|
|||
|
2 ^3B2u -196.4301224884
|
|||
|
3 ^3B2u -196.3684086420
|
|||
|
1 ^1B1g -196.7800430842
|
|||
|
2 ^1B1g -196.7752263892
|
|||
|
3 ^1B1g -196.2944617953
|
|||
|
1 ^3B1g -196.8032990548
|
|||
|
2 ^3B1g -196.7797905338
|
|||
|
3 ^3B1g -196.2318445306
|
|||
|
1 ^1B1u -197.0848372512
|
|||
|
2 ^1B1u -197.0486032506
|
|||
|
3 ^1B1u -196.4299787207
|
|||
|
1 ^3B1u -197.1286538021
|
|||
|
2 ^3B1u -197.1003259071
|
|||
|
3 ^3B1u -196.4732436066
|
|||
|
1 ^1B2g -197.1077438442
|
|||
|
2 ^1B2g -196.9827980842
|
|||
|
3 ^1B2g -196.2695928921
|
|||
|
1 ^3B2g -197.1284858224
|
|||
|
2 ^3B2g -196.9926809917
|
|||
|
3 ^3B2g -196.2759711931
|
|||
|
1 ^1B3g -197.1077438442
|
|||
|
2 ^1B3g -196.9827980842
|
|||
|
3 ^1B3g -196.2695928921
|
|||
|
1 ^3B3g -197.1284858224
|
|||
|
2 ^3B3g -196.9926809917
|
|||
|
3 ^3B3g -196.2759711931
|
|||
|
1 ^1Au -197.0848368114
|
|||
|
2 ^1Au -197.0804277100
|
|||
|
3 ^1Au -196.2445538668
|
|||
|
1 ^3Au -197.1003263455
|
|||
|
2 ^3Au -197.0781540634
|
|||
|
3 ^3Au -196.2578893551
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -197.1454192456
|
|||
|
Total RSTAR energy: -197.6630674915
|
|||
|
Total CC3 energy: -197.6725321250
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8890769 | 24.19301 | 195129.820 | 97.56 |
|
|||
|
| ^1Ag | 2 | 1.0160606 | 27.64842 | 222999.534 | 96.82 |
|
|||
|
| ^1Ag | 3 | 1.1888743 | 32.35091 | 260927.736 | 1.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8275259 | 22.51812 | 181620.935 | 99.36 |
|
|||
|
| ^3Ag | 2 | 0.8617593 | 23.44966 | 189134.294 | 99.20 |
|
|||
|
| ^3Ag | 3 | 1.2252844 | 33.34169 | 268918.848 | 67.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5307963 | 14.44370 | 116496.318 | 96.18 |
|
|||
|
| ^1B3u | 2 | 1.1787281 | 32.07482 | 258700.905 | 0.40 |
|
|||
|
| ^1B3u | 3 | 1.2732366 | 34.64653 | 279443.135 | 68.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.5119007 | 13.92953 | 112349.218 | 98.83 |
|
|||
|
| ^3B3u | 2 | 1.1480022 | 31.23873 | 251957.356 | 0.16 |
|
|||
|
| ^3B3u | 3 | 1.1849442 | 32.24397 | 260065.195 | 12.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5307963 | 14.44370 | 116496.318 | 96.18 |
|
|||
|
| ^1B2u | 2 | 1.1787281 | 32.07482 | 258700.905 | 0.40 |
|
|||
|
| ^1B2u | 3 | 1.2732366 | 34.64653 | 279443.135 | 68.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.5119007 | 13.92953 | 112349.218 | 98.83 |
|
|||
|
| ^3B2u | 2 | 1.1480022 | 31.23873 | 251957.356 | 0.16 |
|
|||
|
| ^3B2u | 3 | 1.1849442 | 32.24397 | 260065.195 | 12.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8846301 | 24.07201 | 194153.873 | 97.15 |
|
|||
|
| ^1B1g | 2 | 0.8890758 | 24.19298 | 195129.588 | 96.82 |
|
|||
|
| ^1B1g | 3 | 1.1630158 | 31.64727 | 255252.457 | 0.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8617591 | 23.44966 | 189134.269 | 99.20 |
|
|||
|
| ^3B1g | 2 | 0.8849735 | 24.08135 | 194229.238 | 99.07 |
|
|||
|
| ^3B1g | 3 | 1.1169391 | 30.39346 | 245139.787 | 0.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5800675 | 15.78444 | 127310.099 | 96.90 |
|
|||
|
| ^1B1u | 2 | 0.6159428 | 16.76066 | 135183.814 | 96.64 |
|
|||
|
| ^1B1u | 3 | 1.2075094 | 32.85800 | 265017.676 | 15.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.5372831 | 14.62022 | 117920.017 | 99.20 |
|
|||
|
| ^3B1u | 2 | 0.5651251 | 15.37784 | 124030.618 | 99.11 |
|
|||
|
| ^3B1u | 3 | 1.1890648 | 32.35610 | 260969.549 | 92.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.5568248 | 15.15197 | 122208.910 | 96.86 |
|
|||
|
| ^1B2g | 2 | 0.6819180 | 18.55593 | 149663.694 | 96.24 |
|
|||
|
| ^1B2g | 3 | 1.1836204 | 32.20795 | 259774.640 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.5365399 | 14.59999 | 117756.888 | 99.07 |
|
|||
|
| ^3B2g | 2 | 0.6727808 | 18.30730 | 147658.317 | 98.90 |
|
|||
|
| ^3B2g | 3 | 1.1641413 | 31.67790 | 255499.480 | 0.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.5568248 | 15.15197 | 122208.910 | 96.86 |
|
|||
|
| ^1B3g | 2 | 0.6819180 | 18.55593 | 149663.694 | 96.24 |
|
|||
|
| ^1B3g | 3 | 1.1836204 | 32.20795 | 259774.640 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.5365399 | 14.59999 | 117756.888 | 99.07 |
|
|||
|
| ^3B3g | 2 | 0.6727808 | 18.30730 | 147658.317 | 98.90 |
|
|||
|
| ^3B3g | 3 | 1.1641413 | 31.67790 | 255499.480 | 0.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.5800636 | 15.78433 | 127309.239 | 96.90 |
|
|||
|
| ^1Au | 2 | 0.5846269 | 15.90851 | 128310.773 | 97.03 |
|
|||
|
| ^1Au | 3 | 1.1759205 | 31.99842 | 258084.718 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.5651281 | 15.37792 | 124031.276 | 99.11 |
|
|||
|
| ^3Au | 2 | 0.5870880 | 15.97548 | 128850.921 | 99.04 |
|
|||
|
| ^3Au | 3 | 1.1657577 | 31.72188 | 255854.244 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -196.7834552375
|
|||
|
2 ^1Ag -196.6564714758
|
|||
|
3 ^1Ag -196.4836578707
|
|||
|
1 ^3Ag -196.8450062472
|
|||
|
2 ^3Ag -196.8107728653
|
|||
|
3 ^3Ag -196.4472476880
|
|||
|
1 ^1B3u -197.1417358413
|
|||
|
2 ^1B3u -196.4938040599
|
|||
|
3 ^1B3u -196.3992955042
|
|||
|
1 ^3B3u -197.1606314168
|
|||
|
2 ^3B3u -196.5245299321
|
|||
|
3 ^3B3u -196.4875878980
|
|||
|
1 ^1B2u -197.1417358413
|
|||
|
2 ^1B2u -196.4938040599
|
|||
|
3 ^1B2u -196.3992955042
|
|||
|
1 ^3B2u -197.1606314168
|
|||
|
2 ^3B2u -196.5245299321
|
|||
|
3 ^3B2u -196.4875878980
|
|||
|
1 ^1B1g -196.7879019808
|
|||
|
2 ^1B1g -196.7834562963
|
|||
|
3 ^1B1g -196.5095163449
|
|||
|
1 ^3B1g -196.8107729815
|
|||
|
2 ^3B1g -196.7875585925
|
|||
|
3 ^3B1g -196.5555930593
|
|||
|
1 ^1B1u -197.0924646263
|
|||
|
2 ^1B1u -197.0565893402
|
|||
|
3 ^1B1u -196.4650227330
|
|||
|
1 ^3B1u -197.1352489878
|
|||
|
2 ^3B1u -197.1074070440
|
|||
|
3 ^3B1u -196.4834673573
|
|||
|
1 ^1B2g -197.1157073537
|
|||
|
2 ^1B2g -196.9906141553
|
|||
|
3 ^1B2g -196.4889117638
|
|||
|
1 ^3B2g -197.1359922611
|
|||
|
2 ^3B2g -196.9997513248
|
|||
|
3 ^3B2g -196.5083908254
|
|||
|
1 ^1B3g -197.1157073537
|
|||
|
2 ^1B3g -196.9906141553
|
|||
|
3 ^1B3g -196.4889117638
|
|||
|
1 ^3B3g -197.1359922611
|
|||
|
2 ^3B3g -196.9997513248
|
|||
|
3 ^3B3g -196.5083908254
|
|||
|
1 ^1Au -197.0924685470
|
|||
|
2 ^1Au -197.0879052221
|
|||
|
3 ^1Au -196.4966116174
|
|||
|
1 ^3Au -197.1074040443
|
|||
|
2 ^3Au -197.0854441239
|
|||
|
3 ^3Au -196.5067744044
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 31854.454 6309.279
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:51:07 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 8 hours 50 minutes 55 seconds
|
|||
|
Total wall time used in DALTON: 1 hour 45 minutes 9 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:51:07 2019
|
|||
|
Host name : nazare079.cluster
|