16118 lines
654 KiB
Plaintext
16118 lines
654 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 08:26:07 2019
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Host name : nazare087.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/N2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.800
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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: 7.00000
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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 = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.40000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
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---------------
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N _1 14.003074
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N _2 14.003074
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Total mass: 28.006148 amu
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Natural abundance: 99.261 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
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Atoms and basis sets
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--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 1.481696 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 1.481696
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 15.371340 0.000000 1.000000 0.000000
|
|||
|
IC 15.371340 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 32878.01 MHz ( 1.096692 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 17.500000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N pz 11 - 12
|
|||
|
5 N pz 17 - 18
|
|||
|
6 N dxx 19 + 20
|
|||
|
7 N dyy 25 + 26
|
|||
|
8 N dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 N px 7 + 8
|
|||
|
10 N px 13 + 14
|
|||
|
11 N dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 N py 9 + 10
|
|||
|
13 N py 15 + 16
|
|||
|
14 N dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 N dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 N s 1 - 2
|
|||
|
17 N s 3 - 4
|
|||
|
18 N s 5 - 6
|
|||
|
19 N pz 11 + 12
|
|||
|
20 N pz 17 + 18
|
|||
|
21 N dxx 19 - 20
|
|||
|
22 N dyy 25 - 26
|
|||
|
23 N dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 N px 7 - 8
|
|||
|
25 N px 13 - 14
|
|||
|
26 N dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 N py 9 - 10
|
|||
|
28 N py 15 - 16
|
|||
|
29 N dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 N dxy 21 - 22
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.06 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-15.672362 -1.218616 -0.531942
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.590755
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.590755
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.673619 -0.856611 -0.324449
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.426645
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.426645
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:07 2019
|
|||
|
Host name : nazare087.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 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 14 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 -108.565771697 1.64D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.014841
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.690004579 2.08D-01 -1.24D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.011400
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.693506191 5.80D-02 -3.50D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012825
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.693830186 1.18D-02 -3.24D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012286
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.693844259 1.93D-03 -1.41D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012356
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.693844676 2.34D-04 -4.17D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012338
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.693844682 2.92D-05 -6.07D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012339
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.693844682 1.85D-06 -9.28D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012339
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.693844682 1.85D-07 -2.98D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.693844682311 1.85D-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 : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -15.78182761 -1.23996654 -0.57504965 0.84552691 0.96660857
|
|||
|
1.88642557 2.20557141 3.70435794
|
|||
|
|
|||
|
2 B3u -0.48701254 0.91876819 1.70258297
|
|||
|
|
|||
|
3 B2u -0.48701254 0.91876819 1.70258297
|
|||
|
|
|||
|
4 B1g 1.88642557
|
|||
|
|
|||
|
5 B1u -15.78102685 -0.88177233 0.31792459 0.85671613 1.32216379
|
|||
|
2.10315375 3.04408399 4.06454037
|
|||
|
|
|||
|
6 B2g 0.01888838 1.00242884 2.56133655
|
|||
|
|
|||
|
7 B3g 0.01888838 1.00242884 2.56133655
|
|||
|
|
|||
|
8 Au 2.10315375
|
|||
|
|
|||
|
E(LUMO) : 0.01888838 au (symmetry 6)
|
|||
|
- E(HOMO) : -0.48701254 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.50590092 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.032 0.008
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.693844682311
|
|||
|
@ Nuclear repulsion: 17.500000000000
|
|||
|
@ Electronic energy: -126.193844682311
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000185101
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:07 2019
|
|||
|
Host name : nazare087.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 N :s 0.7070 0.0026 -0.0022 -0.4048 0.1057 0.0000 0.1532
|
|||
|
2 N :s 0.0005 0.6708 0.2060 -1.7292 0.3603 0.0000 0.7005
|
|||
|
3 N :s 0.0013 -0.1030 0.1218 2.2180 -0.2841 -0.0000 -0.6260
|
|||
|
4 N :pz -0.0015 -0.1792 0.6686 -0.2368 -0.9005 0.0000 -0.5585
|
|||
|
5 N :pz 0.0011 0.0406 -0.0494 0.2756 1.1802 -0.0000 0.5573
|
|||
|
6 N :dxx -0.0005 -0.0039 0.0025 -0.1015 -0.0141 -0.3466 0.2071
|
|||
|
7 N :dyy -0.0005 -0.0039 0.0025 -0.1015 -0.0141 0.3466 0.2071
|
|||
|
8 N :dzz -0.0005 0.0153 -0.0220 -0.1506 0.1294 -0.0000 -0.3406
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.1917
|
|||
|
2 N :s 2.1039
|
|||
|
3 N :s -0.2568
|
|||
|
5 N :pz -0.0504
|
|||
|
6 N :dxx -0.5679
|
|||
|
7 N :dyy -0.5679
|
|||
|
8 N :dzz -0.4615
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6050 -1.0589 0.1097
|
|||
|
2 N :px 0.0419 1.1185 -0.0014
|
|||
|
3 N :dxz -0.0337 0.0405 0.6433
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6050 -1.0589 0.1097
|
|||
|
2 N :py 0.0419 1.1185 -0.0014
|
|||
|
3 N :dyz -0.0337 0.0405 0.6433
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.6932
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7071 0.0103 0.0040 -0.0892 0.6053 -0.0000 -0.2762
|
|||
|
2 N :s 0.0001 0.7417 -0.3812 -0.4178 2.3507 -0.0000 -0.7745
|
|||
|
3 N :s -0.0002 0.0022 -0.6753 -0.0580 -4.8000 0.0000 2.7316
|
|||
|
4 N :pz -0.0013 0.2040 0.6373 -0.9730 -0.3134 0.0000 -0.3230
|
|||
|
5 N :pz 0.0016 -0.0318 0.6964 1.6019 1.8666 -0.0000 -1.2671
|
|||
|
6 N :dxx -0.0004 0.0001 -0.0046 -0.0190 0.1165 -0.3610 -0.3549
|
|||
|
7 N :dyy -0.0004 0.0001 -0.0046 -0.0190 0.1165 0.3610 -0.3549
|
|||
|
8 N :dzz -0.0001 -0.0065 0.0108 -0.1008 0.1206 -0.0000 0.5626
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.1091
|
|||
|
2 N :s 1.8401
|
|||
|
3 N :s 0.9237
|
|||
|
4 N :pz 0.2211
|
|||
|
5 N :pz -0.5633
|
|||
|
6 N :dxx -0.5804
|
|||
|
7 N :dyy -0.5804
|
|||
|
8 N :dzz -0.6805
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6627 -1.0464 0.0602
|
|||
|
2 N :px 0.1745 1.4568 -0.3145
|
|||
|
3 N :dxz 0.0106 0.0166 0.8267
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6627 -1.0464 0.0602
|
|||
|
2 N :py 0.1745 1.4568 -0.3145
|
|||
|
3 N :dyz 0.0106 0.0166 0.8267
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7219
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.07 seconds
|
|||
|
Total wall time used in SIRIUS : 0.02 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:07 2019
|
|||
|
Host name : nazare087.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.1696596792116480
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.1681856334093510
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.1905646904768759
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.1961265648725430
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.1962652838626013
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.1963125847002232
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.1963116555699713
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.1963121323458381
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -109.1963124536325012
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -109.1963123677226406
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -109.1963123804742537
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -109.1963123692796955
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -109.1963123681416761
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.196312368142
|
|||
|
Final 2-norm of the CC vector function: 1.51283057D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6938446823
|
|||
|
|
|||
|
Total MP2 energy: -109.1696596792
|
|||
|
|
|||
|
Total CC2 energy: -109.1963123681
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7033359471 19.1387446845
|
|||
|
2 0.8774542268 23.8767440929
|
|||
|
3 0.9096687384 24.7533455439
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.492976421067382
|
|||
|
@@ 1 2 -108.318858141313498
|
|||
|
@@ 1 3 -108.286643629758473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5937 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | -0.927407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.098654 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.096743 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.174607 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.096743 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.174606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9744
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070445
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 45.5585 %
|
|||
|
|
|||
|
Double Excitation Contribution : 54.4415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.188234 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.438084 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.438104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.317173 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.545672 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.317187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.134994
|
|||
|
|
|||
|
Printed all double excitations greater than 0.147569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 52.6696 %
|
|||
|
|
|||
|
Double Excitation Contribution : 47.3304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.509134 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.509119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.461648 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.461635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
Printed all single excitations greater than 0.145148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.137594
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6458795366 17.5752762228
|
|||
|
2 0.8996866176 24.4817182192
|
|||
|
3 0.9153937043 24.9091297898
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.550432831576828
|
|||
|
@@ 1 2 -108.296625750572076
|
|||
|
@@ 1 3 -108.280918663889409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2076 % / 2.4753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 26 | | -0.969080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.048421 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.062551 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.079859 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.048421 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.062551 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.079859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196283
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038382
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.2256 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.8162 % / 0.9582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 11 | | -0.356089 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.580484 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.580484 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.372190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183549
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.079434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.5826 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5625 % / 25.8549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.602632 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.602632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.493165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171561
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102796
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.964
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4747776568 12.9193572322
|
|||
|
2 0.9614081900 26.1612476396
|
|||
|
3 1.0299913432 28.0274901724
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.721534711389040
|
|||
|
@@ 2 2 -108.234904178180827
|
|||
|
@@ 2 3 -108.166321024954684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.3662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.6338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.903825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.136590 |
|
|||
|
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.101150 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.236845 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193832 |
|
|||
|
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.106582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182610
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3429 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.6571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9598
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.854047 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.239431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.272416 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.246673 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.118815 |
|
|||
|
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.101962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178149
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090900
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4115 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.952460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.066318 |
|
|||
|
| 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.077925 |
|
|||
|
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.128778 |
|
|||
|
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.120201 |
|
|||
|
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.057738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192262
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055094
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.964
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3942861012 10.7290705886
|
|||
|
2 0.9339914855 25.4152011596
|
|||
|
3 1.0023346489 27.2749132395
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.802026266934092
|
|||
|
@@ 2 2 -108.262320882685515
|
|||
|
@@ 2 3 -108.193977719192844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5260 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8806 % / 2.5934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2712
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.975937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.050267 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.067583 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.066865 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.086654 |
|
|||
|
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.049987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4070 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8206 % / 7.7723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | -0.199323 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.899901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.195521 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.146206 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.149000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189111
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5511 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6660 % / 1.7828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3115
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 7 | | 0.969432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.056230 |
|
|||
|
| 5 5 2 1 | 4 6 1 3 | 13 18 | (-) 1073 | 0.032536 |
|
|||
|
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.045761 |
|
|||
|
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.045879 |
|
|||
|
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.049661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031298
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.964
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4747777928 12.9193609339
|
|||
|
2 0.9614089773 26.1612690648
|
|||
|
3 1.0299917430 28.0275010522
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.721534575353289
|
|||
|
@@ 3 2 -108.234903390821287
|
|||
|
@@ 3 3 -108.166320625127682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9194 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.3662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.6338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.903825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.101151 |
|
|||
|
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.136590 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193832 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.236845 |
|
|||
|
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.106582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182610
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3427 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.6573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9598
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.854046 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.239428 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.246673 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.272421 |
|
|||
|
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.101959 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.118813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178149
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4116 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.952460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.066287 |
|
|||
|
| 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | -0.077919 |
|
|||
|
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | -0.120205 |
|
|||
|
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.128782 |
|
|||
|
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.057737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192262
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055094
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3942855067 10.7290544119
|
|||
|
2 0.9339908050 25.4151826427
|
|||
|
3 1.0023349271 27.2749208075
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.802026861417446
|
|||
|
@@ 3 2 -108.262321563168371
|
|||
|
@@ 3 3 -108.193977441072349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5260 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8806 % / 2.5934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2712
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.975938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.050268 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.086653 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.067583 |
|
|||
|
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.049988 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.066864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4069 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8210 % / 7.7721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.199332 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.899898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.148996 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.195519 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.146217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6655 % / 1.7832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3116
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 8 | | 0.969431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.056233 |
|
|||
|
| 7 6 1 2 | 1 2 3 1 | 7 20 | (-) 1107 | 0.032535 |
|
|||
|
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | 0.049665 |
|
|||
|
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | 0.045765 |
|
|||
|
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | 0.045883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031297
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
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 0.9096682806 24.7533330858
|
|||
|
2 0.9177733742 24.9738839025
|
|||
|
3 1.0118017559 27.5325263229
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.286644087586637
|
|||
|
@@ 4 2 -108.278538993961646
|
|||
|
@@ 4 3 -108.184510612287411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.8535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 63.1465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.425887 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.425869 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.413252 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.359045 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.413267 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.359061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.121414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.158929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.6475 %
|
|||
|
|
|||
|
Double Excitation Contribution : 63.3525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7606
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.424777 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.424799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.388522 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.388520 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.388497 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.388499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.121074
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0003
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.683267 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.729430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9995
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
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 0.9153936304 24.9091277796
|
|||
|
2 0.9166180804 24.9424467593
|
|||
|
3 1.0118010770 27.5325078515
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.280918737762562
|
|||
|
@@ 4 2 -108.279694287749791
|
|||
|
@@ 4 3 -108.184511291097991
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.5827 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5625 % / 25.8548 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6690
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.602642 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.602623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.266728 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.226428 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.266738 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.226435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171561
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.4704 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5485 % / 29.9810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5085
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.584869 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.584903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.304043 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.224273 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.304028 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.224260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.110507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0003 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.000658 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.000907 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.000657 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.000905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.424385 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.563156 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.426926 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.566113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2782780516 7.5723309781
|
|||
|
2 0.3938899931 10.7182919391
|
|||
|
3 0.6149173839 16.7327531903
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.918034316584524
|
|||
|
@@ 5 2 -108.802422375028527
|
|||
|
@@ 5 3 -108.581394984254842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3289
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.695824 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.695824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040375 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.036827 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.036827 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040375 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043968 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043968 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197549
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.593795 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.545753 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.545753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.051480 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.059992 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.059992 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.037269 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.037269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196766
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035823
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8083 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8924
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.209638 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.820054 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.310339 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.310339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.054074 |
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.099403 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.109833 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.109833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193709
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049766
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1565049948 4.2587175446
|
|||
|
2 0.2053947663 5.5890759000
|
|||
|
3 0.4349431609 11.8354054612
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.039807373328316
|
|||
|
@@ 5 2 -108.990917601860119
|
|||
|
@@ 5 3 -108.761369207225727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1874 % / 0.3417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697960 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015879 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.015144 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.015879 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.015144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1403 % / 0.4168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.700760 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.700760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.016238 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016943 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.016943 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.016238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6372 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4546 % / 0.9082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.979099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045891 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045891 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037464 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198633
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023348
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2430756397 6.6144246232
|
|||
|
2 0.5191414049 14.1265562276
|
|||
|
3 0.7708737845 20.9765427273
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.953236728470088
|
|||
|
@@ 6 2 -108.677170963258249
|
|||
|
@@ 6 3 -108.425438583644677
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4086 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.965809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.084958 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.128662 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194328
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5532
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.976466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.033803 |
|
|||
|
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.040235 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.040214 |
|
|||
|
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.034181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197711
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.1642 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.8358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2225
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.884622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082227 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.285796 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.192357 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182389
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082063
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2037944986 5.5455304025
|
|||
|
2 0.4670034902 12.7078113989
|
|||
|
3 0.7460427267 20.3008552734
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.992517869495074
|
|||
|
@@ 6 2 -108.729308877954082
|
|||
|
@@ 6 3 -108.450269641435696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4783 % / 1.0275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0876
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.984741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026166 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.031054 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.027450 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040978 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052411 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3828 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1386 % / 0.4786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.977381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017871 |
|
|||
|
| 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.016872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199382
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1298 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4686 % / 2.4016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.959224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.045145 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.044318 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.095882 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.044826 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033883
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2430756397 6.6144246232
|
|||
|
2 0.5191414049 14.1265562276
|
|||
|
3 0.7708737845 20.9765427273
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.953236728470088
|
|||
|
@@ 7 2 -108.677170963258263
|
|||
|
@@ 7 3 -108.425438583644677
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4086 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1091
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.965809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.084958 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.128662 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194328
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5532
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.976466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.033803 |
|
|||
|
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.040235 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.040214 |
|
|||
|
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.034181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197711
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.1642 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.8358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2225
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.884622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082227 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.285796 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.192357 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182389
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082063
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2037944986 5.5455304025
|
|||
|
2 0.4670034902 12.7078113989
|
|||
|
3 0.7460427267 20.3008552734
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.992517869495074
|
|||
|
@@ 7 2 -108.729308877954082
|
|||
|
@@ 7 3 -108.450269641435696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4783 % / 1.0275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0876
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.984741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.031054 |
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.027450 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026166 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040978 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041028 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3828 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1386 % / 0.4786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.977381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017871 |
|
|||
|
| 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.016872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199382
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1298 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4686 % / 2.4016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.959224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.045145 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.044318 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.044826 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.095882 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9683
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033883
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2496304832 6.7927909886
|
|||
|
2 0.2782779719 7.5723288115
|
|||
|
3 1.1304485304 30.7610692911
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.946681884949925
|
|||
|
@@ 8 2 -108.918034396206963
|
|||
|
@@ 8 3 -108.065863837714062
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0967 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9033 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1792
|
|||
|
|
|||
|
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 | 7 | | 0.697161 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.697154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.034889 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.033545 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.033541 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.034893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198088
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5642 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3289
|
|||
|
|
|||
|
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 | 7 | | 0.695823 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.695824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.032392 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.037484 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.037484 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.032393 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043969 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197549
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.7611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0468 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9532 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.667793 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.667847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.107366 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.125464 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.125473 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.107357 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.068975 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.068975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189786
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063097
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2053876090 5.5888811414
|
|||
|
2 0.2443730794 6.6497297548
|
|||
|
3 1.1230985387 30.5610658409
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.990924759107457
|
|||
|
@@ 8 2 -108.951939288716162
|
|||
|
@@ 8 3 -108.073213829490001
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5889 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1404 % / 0.4170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3564
|
|||
|
|
|||
|
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 | 7 | | 0.700758 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.700761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.015331 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.017863 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.017862 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.015332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2466 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1686 % / 0.5848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4775
|
|||
|
|
|||
|
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 | 7 | | -0.701143 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.701152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.020088 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.020086 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.021765 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.021765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4827 % / 2.0896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1544
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.693386 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.693441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.048168 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.057406 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.057407 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.048168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197411
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032077
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.1963123681416761
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -109.0351558916892714
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -109.0925684257655917
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -109.0987449773159028
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -109.1053777574088457
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -109.1068385465713249
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -109.1071680589778623
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -109.1072753278908607
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -109.1072889786292421
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -109.1072842251819850
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -109.1072858009297590
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -109.1072837184752586
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -109.1072840835686577
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -109.1072839096111977
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -109.1072838671163936
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -109.1072838313207853
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -109.1072838188828484
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -109.1072838168314547
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -109.107283816831
|
|||
|
Final 2-norm of the CC vector function: 9.45372430D-09
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6938446823
|
|||
|
|
|||
|
Total RSTAR energy: -109.1963123681
|
|||
|
|
|||
|
Total CCSD energy: -109.1072838168
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
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
|
|||
|
3 4.84161227D-01 6.82738690D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.33186920
|
|||
|
2 0.47555077
|
|||
|
3 0.48416123
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 6.827387D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3318692418 9.0306214466
|
|||
|
2 0.3985493866 10.8450804855
|
|||
|
3 0.4757396599 12.9455346684
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.775414575012789
|
|||
|
@@ 1 2 -108.708734430229057
|
|||
|
@@ 1 3 -108.631544156971941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5469 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.045745 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.045746 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.028761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394291 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394293 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.770363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014790
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285082 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570166 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285080 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285082 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570166 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0900 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.020294 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.020294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.694069 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.694070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006001
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199910
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
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 0.3306181220 8.9965767449
|
|||
|
2 0.5237987243 14.2532883368
|
|||
|
3 0.5300347112 14.4229781718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.776665694818220
|
|||
|
@@ 1 2 -108.583485092487550
|
|||
|
@@ 1 3 -108.577249105603912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0454 % / 99.8526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.022078 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.022078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.985301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.1950 % / 85.5875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2098
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.140119 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.140119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.205169 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.205169 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.880710 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9482
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195737
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.4117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 79.3883 % / 15.2000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.100691 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.100691 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.176836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.211451 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.257264 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.211451 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.257264 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831629 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046526
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194513
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.3998918357 10.8816103831
|
|||
|
2 0.5157572694 14.0344692159
|
|||
|
3 0.5440650992 14.8047644486
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.707391981152171
|
|||
|
@@ 2 2 -108.591526547461925
|
|||
|
@@ 2 3 -108.563218717665535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.8661 %
|
|||
|
|
|||
|
Double Excitation Contribution : 64.1339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.591405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.607621 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188121 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.440506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.119777
|
|||
|
|
|||
|
Printed all double excitations greater than 0.160167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 32.1589 %
|
|||
|
|
|||
|
Double Excitation Contribution : 67.8411 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6885
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.563099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.601007 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.485598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
Printed all single excitations greater than 0.113418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.164731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.3836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.6164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.581399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.459576 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.183423 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.542593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.117275
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162008
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.3758720353 10.2279983665
|
|||
|
2 0.3955851213 10.7644187246
|
|||
|
3 0.4607346168 12.5372266778
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.731411781523434
|
|||
|
@@ 2 2 -108.711698695487769
|
|||
|
@@ 2 3 -108.646549199985358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6511 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1419 % / 8.2070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3133
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.950338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.169157 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.187675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.9831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.2105 % / 86.8064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1422
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.096522 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.093011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.627636 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.327314 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.653550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.3990 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 32.7146 % / 36.8864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.546592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.563222 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.459342 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.359574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.110271
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166854
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.3998918356 10.8816103818
|
|||
|
2 0.5157571959 14.0344672180
|
|||
|
3 0.5440652166 14.8047676453
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.707391981200374
|
|||
|
@@ 3 2 -108.591526620882718
|
|||
|
@@ 3 3 -108.563218600188563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8816 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.8661 %
|
|||
|
|
|||
|
Double Excitation Contribution : 64.1339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.591405 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188124 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.607618 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.440508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.119777
|
|||
|
|
|||
|
Printed all double excitations greater than 0.160167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 32.1590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 67.8410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6885
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.563100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.485698 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.600907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
Printed all single excitations greater than 0.113418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.164731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.3840 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.6160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.581402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.183547 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.459701 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.542465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.117276
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162007
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.3758720179 10.2279978921
|
|||
|
2 0.3955851018 10.7644181915
|
|||
|
3 0.4466366005 12.1536001375
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.731411798959613
|
|||
|
@@ 3 2 -108.711698715080132
|
|||
|
@@ 3 3 -108.660647216366684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6511 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1419 % / 8.2070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3133
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.950338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.169155 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.187677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.9832 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.2105 % / 86.8063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1422
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.096520 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.093018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.627696 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.327314 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.653489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1766 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1078 % / 99.7156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.029718 |
|
|||
|
| 4 2 | 1 1 | 7 | | -0.029717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.492754 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.492755 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.492753 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.492755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008405
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199823
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
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 0.3985493465 10.8450793947
|
|||
|
2 0.4757396472 12.9455343237
|
|||
|
3 0.4839901006 13.1700405815
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.708734470314980
|
|||
|
@@ 4 2 -108.631544169637152
|
|||
|
@@ 4 3 -108.623293716222506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495196 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495196 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495196 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0456 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.014446 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.014446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.518403 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.469652 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.518401 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.469651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004272
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.1069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1389
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.093595 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.093595 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.216039 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.440517 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.485458 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.440515 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.485458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027518
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198098
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
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 0.3306181322 8.9965770213
|
|||
|
2 0.3904227657 10.6239438823
|
|||
|
3 0.5015594636 13.6481272682
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.776665684659335
|
|||
|
@@ 4 2 -108.716861051112133
|
|||
|
@@ 4 3 -108.605724353228581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0454 % / 99.8526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.022078 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.022078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494536 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.490764 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494536 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.490764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1083 % / 99.5358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0598
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.041335 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.041335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.497800 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.485391 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497800 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.485392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011931
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.3497 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.9142 % / 88.7361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.141269 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.042325 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.141269 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.042325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.390553 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.404553 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.408345 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.404553 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.408345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9257
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041712
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195602
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
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 0.2256921267 6.1413951731
|
|||
|
2 0.3695754921 10.0566607090
|
|||
|
3 0.6626356473 18.0312331911
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.881591690120075
|
|||
|
@@ 5 2 -108.737708324771660
|
|||
|
@@ 5 3 -108.444648169485802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8849
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.689485 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.689485 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.072274 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040189 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040189 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.072274 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061261 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.045162 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061261 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.045162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1234 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9796
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.639209 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.514140 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.514140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.058308 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041901 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048830 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.041901 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048830 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052264 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.052264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196085
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7749 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.253472 |
|
|||
|
| 5 1 | 1 3 | 13 | | 0.728963 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.364560 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.364560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.097298 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.099524 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.099524 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.066894 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.094470 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.066894 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.094470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191598
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057359
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
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 0.0787948923 2.1441180869
|
|||
|
2 0.1483183245 4.0359469121
|
|||
|
3 0.4035725657 10.9817681417
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.028488924577175
|
|||
|
@@ 5 2 -108.958965492376578
|
|||
|
@@ 5 3 -108.703711251136397
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1441 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5072 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1404 % / 0.3524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2094
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697620 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014086 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199507
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0751 % / 0.4943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.700579 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.700579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.020632 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.020632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1783 % / 1.0063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1331
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.975677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.038740 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.038740 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.023464 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.023464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198812
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021768
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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 0.2189191594 5.9570933565
|
|||
|
2 0.4640249357 12.6267608096
|
|||
|
3 0.6475732511 17.6213645393
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.888364657463640
|
|||
|
@@ 6 2 -108.643258881083952
|
|||
|
@@ 6 3 -108.459710565747201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4439 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.966439 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.072098 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136804 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.078705 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194365
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9775 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0225 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8847
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.964213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.043895 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.080635 |
|
|||
|
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.046107 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.049191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.6274 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.3726 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.668499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.534348 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.188165 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.376836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143349
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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 0.1725290181 4.6947533983
|
|||
|
2 0.4106311599 11.1738422613
|
|||
|
3 0.6477888320 17.6272307954
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.934754798754199
|
|||
|
@@ 6 2 -108.696652656906352
|
|||
|
@@ 6 3 -108.459494984796166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1751 % / 0.9787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.986811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026195 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021986 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031880 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0959 % / 0.7726 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.975951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.020178 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.030501 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019251 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.8470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.4822 % / 36.6708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.757005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.316395 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.177252 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.470581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154722
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126733
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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 0.2189191594 5.9570933565
|
|||
|
2 0.4640249357 12.6267608096
|
|||
|
3 0.6475732511 17.6213645393
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.888364657463640
|
|||
|
@@ 7 2 -108.643258881083952
|
|||
|
@@ 7 3 -108.459710565747201
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4439 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.966439 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.072098 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136804 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.078705 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194365
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9775 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0225 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8847
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.964213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.043895 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.080635 |
|
|||
|
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.046107 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.049191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 48.6274 %
|
|||
|
|
|||
|
Double Excitation Contribution : 51.3726 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.668499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.534348 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.188165 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.376836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.139467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.143349
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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 0.1725290181 4.6947533983
|
|||
|
2 0.4106311599 11.1738422613
|
|||
|
3 0.6477888320 17.6272307954
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.934754798754199
|
|||
|
@@ 7 2 -108.696652656906352
|
|||
|
@@ 7 3 -108.459494984796166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8461 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1751 % / 0.9787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2555
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.986811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021986 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026195 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031880 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198843
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0959 % / 0.7726 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.975951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.020178 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.030501 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019251 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.8470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.4822 % / 36.6708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.757005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.316395 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.177252 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.470581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154722
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126733
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
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 0.2040060231 5.5512862754
|
|||
|
2 0.2256921287 6.1413952285
|
|||
|
3 0.9499363624 25.8490833322
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.903277793742049
|
|||
|
@@ 8 2 -108.881591688083361
|
|||
|
@@ 8 3 -108.157347454435381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1635
|
|||
|
|
|||
|
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 | 7 | | 0.694405 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.694404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.036400 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.034123 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.034122 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.036399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032030
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9777 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0223 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8848
|
|||
|
|
|||
|
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 | 7 | | 0.689484 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.689486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.042537 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.042537 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.061257 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.045185 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.061257 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.045187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5550 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0747
|
|||
|
|
|||
|
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 | 7 | | 0.020863 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.020877 |
|
|||
|
| 8 1 | 1 3 | 3 | | 0.066912 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.651661 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.651164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9241
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014899
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199444
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
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 0.1483175519 4.0359258901
|
|||
|
2 0.1861464968 5.0653038445
|
|||
|
3 0.7323926614 19.9294181032
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.958966264923376
|
|||
|
@@ 8 2 -108.921137320003083
|
|||
|
@@ 8 3 -108.374891155384503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0751 % / 0.4943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2146
|
|||
|
|
|||
|
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 | 7 | | 0.700579 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.700580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015926 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199430
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0283 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0913 % / 0.8804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0954
|
|||
|
|
|||
|
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 | 7 | | -0.700025 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.700024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.019801 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.019800 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.030415 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.022230 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.030415 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.022230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3852 % / 98.1580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.044816 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.110690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.688895 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.688896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024140
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198538
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.1072838168314547
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -109.1495505447796432
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -109.1379111012377479
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -109.1394138179750826
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -109.1400070882581304
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -109.1402795518712026
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -109.1404219853841795
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -109.1404796165473243
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -109.1404859588407135
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -109.1404862987112097
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -109.1404861638303032
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -109.1404863723794136
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -109.1404863703097163
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -109.140486370310
|
|||
|
Final 2-norm of the CC vector function: 3.85185486D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6938446823
|
|||
|
|
|||
|
Total RSTAR energy: -109.1072838168
|
|||
|
|
|||
|
Total CC3 energy: -109.1404863703
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
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= 0.475740
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2724423313 7.4135329529
|
|||
|
2 0.3490101889 9.4970503428
|
|||
|
3 0.4092983466 11.1375745654
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.868044038979960
|
|||
|
@@ 1 2 -108.791476181431548
|
|||
|
@@ 1 3 -108.731188023724116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.040786 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.040786 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.014824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394036 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394036 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.768091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9508
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4971 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.284992 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569984 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.284992 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284993 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569984 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | -0.008603 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.020856 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.007162 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.020856 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.007162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.223591 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.223592 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.625558 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.625557 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9400
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199893
|
|||
|
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= 0.409298
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274183 7.460886
|
|||
|
2 0.350556 9.539124
|
|||
|
3 0.411593 11.200006
|
|||
|
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= 0.411593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.274129 7.459442
|
|||
|
2 0.350504 9.537701
|
|||
|
3 0.411517 11.197944
|
|||
|
|
|||
|
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.728969505932056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4036 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5964 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0637
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.040968 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.040968 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.015262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394086 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394086 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.768034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9508
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012706
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285000 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569985 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285000 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284995 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569976 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | -0.008261 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.020477 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.006968 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.020477 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.006968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.218874 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.218874 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.629588 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.629588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9432
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199898
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.350504
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275660 7.501097
|
|||
|
2 0.351869 9.574855
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.351869
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275627 7.500200
|
|||
|
2 0.351839 9.574039
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.788646896631050
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4079 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5921 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0640
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.041148 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.041148 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.015669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394118 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394118 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.767994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9508
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285001 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569987 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285000 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284996 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569978 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.275627
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.277471 7.550367
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.277471
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.277428 7.549212
|
|||
|
|
|||
|
Converged root to diff. 0.000042 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.863057926229800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4128 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.041342 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.041342 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.016169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394182 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394182 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.767927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9509
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199587
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
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= 0.530035
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2736082251 7.4452585354
|
|||
|
2 0.4515658809 12.2877326800
|
|||
|
3 0.4533854012 12.3372443464
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.866878145239525
|
|||
|
@@ 1 2 -108.688920489457857
|
|||
|
@@ 1 3 -108.687100969140715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0991 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0452 % / 99.8557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.021875 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.021875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.8824 % / 87.2680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.091016 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.030507 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.091016 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.030507 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215753 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215753 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027200
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 80.4738 % / 16.8613 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.049085 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.049085 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.142534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.221569 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.270828 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.221569 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.270828 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032649
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197317
|
|||
|
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= 0.453385
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275625 7.500125
|
|||
|
2 0.454199 12.359378
|
|||
|
3 0.456221 12.414404
|
|||
|
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= 0.456221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275551 7.498138
|
|||
|
2 0.454104 12.356802
|
|||
|
3 0.456119 12.411632
|
|||
|
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= 0.456119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275554 7.498209
|
|||
|
2 0.454107 12.356889
|
|||
|
3 0.456123 12.411727
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.684363800061007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4982 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0993 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0451 % / 99.8556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.021887 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.021887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006301
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.9168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.8556 % / 87.2276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.092775 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.030704 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.092775 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.030704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215356 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215356 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027690
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4117 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.7253 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 80.4440 % / 16.8307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.050762 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.050762 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.143389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.221393 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.270619 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.221393 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.270619 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197256
|
|||
|
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= 0.454107
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.275606 7.499619
|
|||
|
2 0.454170 12.358598
|
|||
|
|
|||
|
Converged root to diff. -0.000063 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.686316252214368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0993 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0451 % / 99.8556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.021888 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.021888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006301
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.9168 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.8556 % / 87.2276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | 0.092775 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.030704 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.092775 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.030704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215356 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215356 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027689
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198074
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.275606
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.279925 7.617137
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.279925
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.279826 7.614439
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.860660862482206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0450 % / 99.8554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0316
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 16 | | -0.021923 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.021923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199900
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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= 0.544065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3318279887 9.0294988916
|
|||
|
2 0.4001553831 10.8887818742
|
|||
|
3 0.4455404208 12.1237715722
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.808658381630210
|
|||
|
@@ 2 2 -108.740330987174985
|
|||
|
@@ 2 3 -108.694945949481252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.1890 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.8110 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4232
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.382442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.679984 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212045 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.546469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.077946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0206 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | 0.010139 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.010139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493870 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493872 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493870 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.6103 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.3897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.210234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.375209 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.821462 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.291398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195335
|
|||
|
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= 0.445540
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335515 9.129819
|
|||
|
2 0.403933 10.991576
|
|||
|
3 0.449248 12.224666
|
|||
|
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= 0.449248
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335384 9.126264
|
|||
|
2 0.403796 10.987856
|
|||
|
3 0.449115 12.221049
|
|||
|
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= 0.449115
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335389 9.126400
|
|||
|
2 0.403801 10.987990
|
|||
|
3 0.449120 12.221175
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.691366423767207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.7843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.2157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.390014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.678153 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211197 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.543819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0207 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9793 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | 0.010173 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.010173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493778 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493778 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493778 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.0709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.9291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2311
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.220806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.368062 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.819664 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.296793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.045037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194863
|
|||
|
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= 0.403801
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336976 9.169593
|
|||
|
2 0.405442 11.032643
|
|||
|
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= 0.405442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336920 9.168068
|
|||
|
2 0.405384 11.031050
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.735102728873642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.0391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.9609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4371
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.393209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.677376 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210843 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.542668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080098
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | 0.010191 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.010191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493738 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493738 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493738 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199979
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.336920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339205 9.230230
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339205
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339131 9.228229
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.801355169105165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2282 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.4202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.5798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4432
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.397941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.676235 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210330 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.540897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182844
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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= 0.460735
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3139948564 8.5442346778
|
|||
|
2 0.3384876654 9.2107179123
|
|||
|
3 0.3704732156 10.0810890100
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.826491513896741
|
|||
|
@@ 2 2 -108.801998704953547
|
|||
|
@@ 2 3 -108.770013154681507
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1824 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4970 % / 86.3206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.084163 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.182068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.601248 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.300329 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.674966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 53.3474 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 15.4027 % / 31.2499 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.724947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.212345 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.386793 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.448556 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.220698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.146079
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.136605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0811 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1283 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1084 % / 99.7633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | 0.025329 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.025329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494060 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494056 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.494061 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.494056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199872
|
|||
|
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= 0.370473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317427 8.637637
|
|||
|
2 0.341675 9.297437
|
|||
|
3 0.373917 10.174788
|
|||
|
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= 0.373917
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317302 8.634222
|
|||
|
2 0.341558 9.294259
|
|||
|
3 0.373790 10.171352
|
|||
|
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= 0.373790
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317307 8.634350
|
|||
|
2 0.341560 9.294317
|
|||
|
3 0.373795 10.171479
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.766691400718813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1336 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4348 % / 86.4315 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2077
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.084677 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.180457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.601030 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.299358 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.675980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040663
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195823
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.6573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.5112 % / 29.8315 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1203
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.740474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215535 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.375316 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.437772 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.207281 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.149208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1082 % / 99.7622 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | 0.025450 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.025450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494038 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494037 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.494039 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.494038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199870
|
|||
|
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= 0.341560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318475 8.666146
|
|||
|
2 0.342624 9.323275
|
|||
|
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= 0.342624
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318436 8.665096
|
|||
|
2 0.342607 9.322812
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.797879338465165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1205 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4082 % / 86.4713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.084872 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.179989 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.600926 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.298936 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.676356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040598
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 56.4754 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.1938 % / 29.3308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.745897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.216346 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.371147 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.433880 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.202678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.150300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.131946
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.318436
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319293 8.688411
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319293
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319263 8.687580
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.821223655731373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4111 % / 86.4810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.085002 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.179568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.600927 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.298994 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.676423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195849
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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= 0.544065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3318277884 9.0294934410
|
|||
|
2 0.4001553909 10.8887820852
|
|||
|
3 0.4455405246 12.1237743967
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.808658581936527
|
|||
|
@@ 3 2 -108.740330979419383
|
|||
|
@@ 3 3 -108.694945845684103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.1889 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.8111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4232
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.382440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212044 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.679985 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.546470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.077946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0206 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.010139 |
|
|||
|
| 4 2 | 1 1 | 7 | | -0.010139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493870 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493873 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493870 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.6098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.3902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.210222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.375205 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.291398 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.821466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195336
|
|||
|
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= 0.445541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335515 9.129818
|
|||
|
2 0.403933 10.991576
|
|||
|
3 0.449248 12.224666
|
|||
|
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= 0.449248
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335384 9.126264
|
|||
|
2 0.403796 10.987856
|
|||
|
3 0.449115 12.221048
|
|||
|
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= 0.449115
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.335389 9.126400
|
|||
|
2 0.403801 10.987990
|
|||
|
3 0.449120 12.221175
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.691366427417961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.7843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 84.2157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.390014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211197 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.678153 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.543819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9880 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0207 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9793 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.010173 |
|
|||
|
| 4 2 | 1 1 | 7 | | -0.010173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493778 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493778 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493778 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002877
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.0709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.9291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2311
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.220807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.368062 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.296793 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.819664 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.045037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194863
|
|||
|
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= 0.403801
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336976 9.169593
|
|||
|
2 0.405442 11.032636
|
|||
|
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= 0.405442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.336920 9.168069
|
|||
|
2 0.405383 11.031043
|
|||
|
|
|||
|
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.735102976558480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.0391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.9609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4371
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.393209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210843 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.677376 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.542668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080098
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0208 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.010192 |
|
|||
|
| 4 2 | 1 1 | 7 | | -0.010192 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493737 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493737 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493737 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002883
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199979
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.336920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339205 9.230230
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339205
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.339131 9.228229
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.801355169106088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2282 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.4202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.5798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4432
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.397941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210330 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.676235 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.540897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182844
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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= 0.446637
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3145482370 8.5592929284
|
|||
|
2 0.3390093131 9.2249126685
|
|||
|
3 0.3710291817 10.0962176150
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.825938133354398
|
|||
|
@@ 3 2 -108.801477057248746
|
|||
|
@@ 3 3 -108.769457188658748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1738 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4868 % / 86.3394 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2087
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.084240 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.181791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.601211 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.300171 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.675144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 53.7323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 15.2550 % / 31.0127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0777
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.727558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.446783 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.212880 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.384916 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.218488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.146605
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.136041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0962 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1285 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1084 % / 99.7631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.025349 |
|
|||
|
| 4 2 | 1 1 | 7 | | -0.025349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494055 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494055 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494055 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199871
|
|||
|
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= 0.371029
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317407 8.637088
|
|||
|
2 0.341656 9.296923
|
|||
|
3 0.373897 10.174244
|
|||
|
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= 0.373897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317303 8.634242
|
|||
|
2 0.341559 9.294293
|
|||
|
3 0.373791 10.171364
|
|||
|
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= 0.373791
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317307 8.634350
|
|||
|
2 0.341561 9.294341
|
|||
|
3 0.373795 10.171470
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.766691702167776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1333 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4355 % / 86.4311 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.084677 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.180449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.601031 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.299370 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.675976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040661
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195823
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.6576 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.5105 % / 29.8319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1203
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.740476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.437778 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215524 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.375307 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.207293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.149208
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1082 % / 99.7623 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.025445 |
|
|||
|
| 4 2 | 1 1 | 7 | | -0.025445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494039 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494039 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494039 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007197
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199870
|
|||
|
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= 0.341561
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318475 8.666145
|
|||
|
2 0.342624 9.323279
|
|||
|
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= 0.342624
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318436 8.665095
|
|||
|
2 0.342607 9.322816
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.797879170999778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1206 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4082 % / 86.4712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.084873 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.179992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.600923 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.298936 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.676358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040599
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 56.4750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.1941 % / 29.3309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.745895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.433882 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.216343 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.371150 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.202679 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.150300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.131947
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.318436
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319293 8.688411
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319293
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319263 8.687580
|
|||
|
|
|||
|
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.821223682747359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.1079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4111 % / 86.4810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.085002 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.179570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.600926 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.298993 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.676424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040536
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195849
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
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= 0.483990
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3488136025 9.4917009556
|
|||
|
2 0.4090036570 11.1295556548
|
|||
|
3 0.4266045802 11.6085011385
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.791672767796896
|
|||
|
@@ 4 2 -108.731482713276222
|
|||
|
@@ 4 3 -108.713881790075376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495087 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495087 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495087 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0234
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.014945 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.005135 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.014945 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.005135 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.006182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.257931 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.286583 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.607033 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.286583 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.607033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004681
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.064003 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.020140 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.064003 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.020140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.334936 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.612821 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.612820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9340
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199091
|
|||
|
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= 0.426605
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.350159 9.528312
|
|||
|
2 0.411009 11.184113
|
|||
|
3 0.428128 11.649957
|
|||
|
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= 0.428128
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.350124 9.527354
|
|||
|
2 0.410957 11.182710
|
|||
|
3 0.428089 11.648881
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.712397847758723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5274 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495087 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495087 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495087 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0530 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9470 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.014728 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.005020 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.014728 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.005020 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.005970 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.248574 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.291827 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.606608 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.291828 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.606608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9321 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.064932 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.020334 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.064932 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.020334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.332102 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.610935 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.610934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9306
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199066
|
|||
|
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= 0.410957
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.350517 9.538058
|
|||
|
2 0.411536 11.198457
|
|||
|
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= 0.411536
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.350504 9.537698
|
|||
|
2 0.411516 11.197933
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.728969885761913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5377 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495088 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495088 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495088 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495088 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0526 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.014673 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.004991 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.014673 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.004991 |
|
|||
|
| 4 1 | 1 3 | 3 | | 0.005914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.246083 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.293237 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.606470 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.293237 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.606470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004585
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.350504
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.351868 9.574821
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.351868
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.351838 9.574004
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.788648192629537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495088 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495088 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495088 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495088 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
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= 0.501559
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2743697453 7.4659805545
|
|||
|
2 0.3262148166 8.8767567085
|
|||
|
3 0.4301539488 11.7050843712
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.866116625024802
|
|||
|
@@ 4 2 -108.814271553744476
|
|||
|
@@ 4 3 -108.710332421473709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0452 % / 99.8556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.021884 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.021884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490363 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494526 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490363 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8768 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1464 % / 99.5801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0524
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.036321 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.036321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.470876 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.505592 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.470876 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.505592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010459
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6397 % / 95.3897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.065497 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.023733 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.065497 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.023733 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.762162 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.327554 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.219379 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.327554 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.219379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199027
|
|||
|
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= 0.430154
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276215 7.516194
|
|||
|
2 0.328496 8.938831
|
|||
|
3 0.432974 11.781831
|
|||
|
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= 0.432974
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276144 7.514249
|
|||
|
2 0.328409 8.936455
|
|||
|
3 0.432867 11.778900
|
|||
|
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= 0.432867
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276146 7.514323
|
|||
|
2 0.328412 8.936546
|
|||
|
3 0.432871 11.779009
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.707615725860421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0451 % / 99.8557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.021878 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.021878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490427 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494468 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490427 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006299
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2757 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1439 % / 99.5804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.036466 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.036466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.472075 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.504879 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.472075 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.504879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010502
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0394 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.7900 % / 95.1705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | -0.067857 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.024342 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.067857 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.024342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.751932 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.331183 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.228128 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.331183 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.228128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198958
|
|||
|
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= 0.328412
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278698 7.583761
|
|||
|
2 0.331525 9.021242
|
|||
|
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= 0.331525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278624 7.581752
|
|||
|
2 0.331436 9.018831
|
|||
|
|
|||
|
Converged root to diff. 0.000089 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.809050418684095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0994 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0451 % / 99.8555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.021900 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.021900 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490615 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494285 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490615 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006305
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2793 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1406 % / 99.5802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.036692 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.036692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.473706 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.503861 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.473706 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.503861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010570
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199721
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.278624
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.279856 7.615260
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.279856
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.279827 7.614490
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.860658996414870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0994 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0451 % / 99.8555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 6 | | 0.021902 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.021902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490644 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494258 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490644 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494258 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006306
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199901
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
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= 0.662636
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1891383510 5.1467163381
|
|||
|
2 0.2686895605 7.3114148650
|
|||
|
3 0.5750185443 15.6470505356
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.951348019300667
|
|||
|
@@ 5 2 -108.871796809770174
|
|||
|
@@ 5 3 -108.565467826053904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4545 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.692719 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.692719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039162 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040395 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040395 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039162 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.070184 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.053273 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.070184 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.053273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9516 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0484 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6395
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.393286 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.628830 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.628830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.038366 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042929 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042929 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063177 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.863355 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.233490 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.233490 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.115586 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101030 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101030 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061781 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.095746 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061781 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.095746 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9561
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059699
|
|||
|
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= 0.575019
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.192990 5.251534
|
|||
|
2 0.280301 7.627375
|
|||
|
3 0.579959 15.781475
|
|||
|
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= 0.579959
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.192790 5.246094
|
|||
|
2 0.279709 7.611270
|
|||
|
3 0.579694 15.774271
|
|||
|
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= 0.579694
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.192801 5.246379
|
|||
|
2 0.279739 7.612072
|
|||
|
3 0.579707 15.774628
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.560779445992395
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4326 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1992
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.692583 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.692583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041004 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040417 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040417 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.041004 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.069890 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.052937 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.069890 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8880 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1120 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5798
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.414077 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.621864 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.621864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.040304 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.043681 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.043681 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062989 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035281
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7746 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.856154 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.243687 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.243687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.115029 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101276 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101276 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.062582 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.096339 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062582 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.096339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190870
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059738
|
|||
|
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= 0.279739
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.202786 5.518075
|
|||
|
2 0.306314 8.335231
|
|||
|
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= 0.306314
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.202055 5.498190
|
|||
|
2 0.304538 8.286904
|
|||
|
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= 0.304538
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.202102 5.499488
|
|||
|
2 0.304660 8.290216
|
|||
|
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= 0.304660
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.202099 5.499399
|
|||
|
2 0.304652 8.290014
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.835833957703784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4994 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3798 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.692242 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.692242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.045488 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040432 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040432 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.045488 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.069034 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.051975 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.069034 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196346
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2900 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7196 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4299
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.464911 |
|
|||
|
| 6 2 | 1 1 | 19 | | -0.602986 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.602986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.044971 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.045492 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.045492 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062109 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036224
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.202099
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204788 5.572564
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.204788
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204724 5.570827
|
|||
|
|
|||
|
Converged root to diff. 0.000064 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -108.935762255521169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1492
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.692144 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.692144 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.046759 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040419 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040419 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.046759 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.068745 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.051660 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.068745 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196332
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038128
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.403573
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0802005377 2.1823676443
|
|||
|
2 0.1357234262 3.6932222961
|
|||
|
3 0.3959481876 10.7742982603
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.060285832641284
|
|||
|
@@ 5 2 -109.004762944127890
|
|||
|
@@ 5 3 -108.744538182698690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4765 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1283 % / 0.3952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7854
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698914 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.698914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016342 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016342 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4642 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0819 % / 0.4539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.701825 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.701825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015003 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015003 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016385 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1851 % / 1.2119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.976058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042006 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042006 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.030854 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.030854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198598
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023639
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.395948
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080260 2.183991
|
|||
|
2 0.135886 3.697659
|
|||
|
3 0.396005 10.775835
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.744481721954187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1282 % / 0.3951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698910 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.698910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016346 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4642 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0819 % / 0.4539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.701825 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.701825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015003 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015003 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016385 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199463
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7758 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1851 % / 1.2119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4014
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 13 | | 0.976057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042007 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042007 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.030855 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.030855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198598
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023639
|
|||
|
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= 0.135886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.081903 2.228700
|
|||
|
2 0.140685 3.828234
|
|||
|
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= 0.140685
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.081879 2.228038
|
|||
|
2 0.140611 3.826227
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.999875105100855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4799 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1277 % / 0.3924 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698763 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.698763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016153 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199479
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014423
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4614 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0807 % / 0.4580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5888
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.701711 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.701711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014944 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014944 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016275 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014678
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.081879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.082199 2.236738
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.082199
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.082197 2.236696
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -109.058289304027312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4806 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1275 % / 0.3920 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8389
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698741 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.698741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016129 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016129 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199480
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014414
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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= 0.647573
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2019196583 5.4945134003
|
|||
|
2 0.4387271028 11.9383717572
|
|||
|
3 0.5798746281 15.7791912998
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.938566712055945
|
|||
|
@@ 6 2 -108.701759267523443
|
|||
|
@@ 6 3 -108.560611742175695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.965754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082151 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.140701 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081016 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0673 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3901
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.961408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049687 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.116381 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050680 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044419
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 33.6663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 66.3337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.146351 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.541559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.612010 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.230384 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.116045
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162891
|
|||
|
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= 0.579875
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203421 5.535372
|
|||
|
2 0.440575 11.988663
|
|||
|
3 0.583044 15.865434
|
|||
|
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= 0.583044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203356 5.533588
|
|||
|
2 0.440495 11.986492
|
|||
|
3 0.582903 15.861603
|
|||
|
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= 0.582903
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203359 5.533666
|
|||
|
2 0.440499 11.986589
|
|||
|
3 0.582910 15.861792
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.557576215101165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9661
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.965636 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081886 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141242 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081391 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.961579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049509 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114843 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050191 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.1519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.8481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | -0.144348 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.546037 |
|
|||
|
| 6 1 | 1 3 | 7 | | -0.118297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.609200 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.227927 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.116879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162294
|
|||
|
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= 0.440499
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.206067 5.607376
|
|||
|
2 0.443872 12.078378
|
|||
|
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= 0.443872
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.206011 5.605856
|
|||
|
2 0.443799 12.076392
|
|||
|
|
|||
|
Converged root to diff. 0.000073 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.696687109749263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.965467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081358 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.142085 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081930 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193908
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2031 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.961897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049186 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.112043 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049288 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055900 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043804
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.206011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209569 5.702657
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209569
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209522 5.701388
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.930964199888408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.965351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080589 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.142778 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.082341 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049019
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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= 0.647789
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1580568113 4.3009446183
|
|||
|
2 0.3913082171 10.6480382409
|
|||
|
3 0.5604422949 15.2504106144
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.982429559044689
|
|||
|
@@ 6 2 -108.749178153178704
|
|||
|
@@ 6 3 -108.580044075396273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 1.0124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0023
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.988319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024006 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026845 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.026028 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049796 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0929 % / 0.9112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.978868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023801 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.041110 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023702 |
|
|||
|
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021443 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.029286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.5090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.9944 % / 72.4965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4120
|
|||
|
|
|||
|
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 | 19 | | -0.097175 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.357187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.573146 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.344475 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.589240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076181
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184923
|
|||
|
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= 0.560442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159890 4.350835
|
|||
|
2 0.393305 10.702380
|
|||
|
3 0.565021 15.375013
|
|||
|
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= 0.565021
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159805 4.348510
|
|||
|
2 0.393212 10.699834
|
|||
|
3 0.564793 15.368813
|
|||
|
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= 0.564793
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159809 4.348627
|
|||
|
2 0.393216 10.699960
|
|||
|
3 0.564805 15.369115
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.575681779183157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7791 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2053 % / 1.0156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.988239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024142 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026653 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.026594 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049971 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024120 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198775
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0053 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0930 % / 0.9017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.978774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023646 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.040509 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023456 |
|
|||
|
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021282 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.029099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199003
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.5582 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.6045 % / 71.8373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4292
|
|||
|
|
|||
|
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 | 19 | | -0.097336 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.372089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.566229 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.339295 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.591460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183784
|
|||
|
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= 0.393216
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162779 4.429432
|
|||
|
2 0.396525 10.790003
|
|||
|
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= 0.396525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162731 4.428126
|
|||
|
2 0.396471 10.788538
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.744014883226995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2030 % / 1.0195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.988113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024333 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026310 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.027450 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050195 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0216 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0930 % / 0.8854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0604
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 10 | | 0.978613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023386 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.039465 |
|
|||
|
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023042 |
|
|||
|
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021021 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019783
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.162731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165849 4.512981
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.165849
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165815 4.512063
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.974671085119908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7796 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1999 % / 1.0205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.987995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024481 |
|
|||
|
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025937 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028241 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050304 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022094
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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= 0.647573
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2019196583 5.4945134003
|
|||
|
2 0.4387271028 11.9383717572
|
|||
|
3 0.5798746281 15.7791912998
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.938566712055959
|
|||
|
@@ 7 2 -108.701759267523428
|
|||
|
@@ 7 3 -108.560611742175695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9722
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.965754 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082151 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.140701 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081016 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0673 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3901
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.961408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049687 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.116381 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050680 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195005
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044419
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 33.6663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 66.3337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.146351 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.541559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.612010 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.230384 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.116045
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162891
|
|||
|
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= 0.579875
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203421 5.535372
|
|||
|
2 0.440575 11.988663
|
|||
|
3 0.583044 15.865434
|
|||
|
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= 0.583044
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203356 5.533588
|
|||
|
2 0.440495 11.986492
|
|||
|
3 0.582903 15.861603
|
|||
|
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= 0.582903
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203359 5.533666
|
|||
|
2 0.440499 11.986589
|
|||
|
3 0.582910 15.861792
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.557576215101165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9661
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.965636 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081886 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141242 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081391 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.961579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049509 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114843 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050191 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195054
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.1519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.8481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7202
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | -0.144348 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.546037 |
|
|||
|
| 7 1 | 1 3 | 7 | | -0.118297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.609200 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.227927 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9720
|
|||
|
|
|||
|
Printed all single excitations greater than 0.116879
|
|||
|
|
|||
|
Printed all double excitations greater than 0.162294
|
|||
|
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= 0.440499
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.206067 5.607376
|
|||
|
2 0.443872 12.078378
|
|||
|
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= 0.443872
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.206011 5.605856
|
|||
|
2 0.443799 12.076392
|
|||
|
|
|||
|
Converged root to diff. 0.000073 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.696687109749263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0003 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.965467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081358 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.142085 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081930 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193908
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2031 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.961897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049186 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.112043 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049288 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.055900 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043804
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.206011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209569 5.702657
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209569
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209522 5.701388
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.930964199888408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.965351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080589 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.142778 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.082341 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193900
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049019
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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= 0.647789
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1580568113 4.3009446183
|
|||
|
2 0.3913082171 10.6480382409
|
|||
|
3 0.5604422949 15.2504106144
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.982429559044689
|
|||
|
@@ 7 2 -108.749178153178704
|
|||
|
@@ 7 3 -108.580044075396273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 1.0124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0023
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.988319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026845 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024006 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.026028 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049796 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198777
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0929 % / 0.9112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9292
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.978868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023801 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.041110 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023702 |
|
|||
|
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021443 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.029286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.5090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.9944 % / 72.4965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4120
|
|||
|
|
|||
|
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 | 19 | | -0.097175 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.357187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.573146 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.344475 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.589240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076181
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184923
|
|||
|
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= 0.560442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159890 4.350835
|
|||
|
2 0.393305 10.702380
|
|||
|
3 0.565021 15.375013
|
|||
|
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= 0.565021
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159805 4.348510
|
|||
|
2 0.393212 10.699834
|
|||
|
3 0.564793 15.368813
|
|||
|
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= 0.564793
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159809 4.348627
|
|||
|
2 0.393216 10.699960
|
|||
|
3 0.564805 15.369115
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.575681779183157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7791 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2053 % / 1.0156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.988239 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026653 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024142 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.026594 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049971 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024120 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198775
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0053 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0930 % / 0.9017 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.978774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023646 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.040509 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023456 |
|
|||
|
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021282 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.029099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199003
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.5582 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.6045 % / 71.8373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4292
|
|||
|
|
|||
|
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 | 19 | | -0.097336 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.372089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.566229 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.339295 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.591460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.078888
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183784
|
|||
|
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= 0.393216
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162779 4.429432
|
|||
|
2 0.396525 10.790003
|
|||
|
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= 0.396525
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162731 4.428126
|
|||
|
2 0.396471 10.788538
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.744014883226995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7775 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2030 % / 1.0195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.988113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026310 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024333 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.027450 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050195 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0216 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0930 % / 0.8854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0604
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 11 | | 0.978613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023386 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.039465 |
|
|||
|
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023042 |
|
|||
|
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021021 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.028650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019783
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.162731
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165849 4.512981
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.165849
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165815 4.512063
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.974671085119908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7796 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1999 % / 1.0205 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.987995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025937 |
|
|||
|
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024481 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028241 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050304 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198776
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022094
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
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= 0.949936
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1493736413 4.0646635432
|
|||
|
2 0.1707343496 4.6459179852
|
|||
|
3 0.7779521685 21.1691553539
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.991112729047998
|
|||
|
@@ 8 2 -108.969752020695026
|
|||
|
@@ 8 3 -108.362534201814555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1888 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3628
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.698798 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.698799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006320 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006320 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010341 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010341 |
|
|||
|
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.009946 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007219 |
|
|||
|
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.009946 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007219 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014326 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014326 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012207 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005507 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.018416 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006326 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018687 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.010138 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014474 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016497 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015970 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012207 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005507 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018687 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.010138 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.018416 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006325 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014474 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015970 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016497 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009802 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009802 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022374 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005424 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022374 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007610 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005797 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006446 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005572 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009235 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007012 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013661 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009235 |
|
|||
|
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005880 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005897 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011275 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006679 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007555 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011275 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024389 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008761 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007555 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024389 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006679 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007857 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006757 |
|
|||
|
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005424 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022374 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022374 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007610 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005797 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006446 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005572 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007012 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013661 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009235 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009235 |
|
|||
|
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005880 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006679 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005897 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011275 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007555 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011275 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008761 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024389 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006679 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007555 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024389 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007857 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006757 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012207 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014474 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007884 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012321 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005507 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.016302 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008559 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019714 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008280 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007051 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007175 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.008011 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020241 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008082 |
|
|||
|
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006534 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006926 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005507 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012207 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.008011 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.016301 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008559 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020241 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008280 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007051 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007175 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006926 |
|
|||
|
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006534 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014474 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019714 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007884 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012321 |
|
|||
|
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198180
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5694 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4306 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3056
|
|||
|
|
|||
|
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 | 7 | | 0.693388 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.693388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.071275 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.054601 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.071275 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.054601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196539
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8217 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0910
|
|||
|
|
|||
|
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 | 7 | | 0.051287 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.051298 |
|
|||
|
| 8 1 | 1 3 | 3 | | 0.052756 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.687499 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.687085 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018129
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199177
|
|||
|
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= 0.777952
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162637 4.425584
|
|||
|
2 0.183057 4.981235
|
|||
|
3 0.800047 21.770394
|
|||
|
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= 0.800047
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161223 4.387104
|
|||
|
2 0.181726 4.945029
|
|||
|
3 0.797583 21.703345
|
|||
|
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= 0.797583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161383 4.391458
|
|||
|
2 0.181877 4.949123
|
|||
|
3 0.797863 21.710953
|
|||
|
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= 0.797863
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161366 4.390983
|
|||
|
2 0.181861 4.948676
|
|||
|
3 0.797831 21.710092
|
|||
|
|
|||
|
Converged root to diff. 0.000032 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.342655154123406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3910 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1079 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8921 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2007
|
|||
|
|
|||
|
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 | 7 | | 0.698356 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.698356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006317 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006317 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010507 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010507 |
|
|||
|
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010512 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007475 |
|
|||
|
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010512 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007475 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014425 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014425 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012233 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005530 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.021533 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.007621 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.021328 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.011311 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014495 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016624 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016035 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012233 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005530 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.021328 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.011311 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.021533 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.007621 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014495 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016035 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016624 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009861 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009861 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022431 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005509 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022431 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007638 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005727 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006449 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005603 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009303 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007031 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013707 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009303 |
|
|||
|
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005901 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005862 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011441 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006696 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007518 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011441 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024446 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008781 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007518 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024446 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006696 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007885 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006798 |
|
|||
|
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005509 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022431 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022431 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007638 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005727 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006449 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005603 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007031 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013707 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009303 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009303 |
|
|||
|
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005901 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006696 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005862 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011441 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007518 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011441 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008781 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024446 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006696 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007518 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024446 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007885 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006798 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012233 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007219 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014495 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007896 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012322 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005530 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014992 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008579 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019747 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008306 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007097 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007173 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.007014 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.009170 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020337 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008111 |
|
|||
|
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006512 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006903 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005530 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007219 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.007014 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012233 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.009170 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014992 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008579 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020337 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008306 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007097 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007173 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006903 |
|
|||
|
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006512 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014495 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019747 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007896 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012322 |
|
|||
|
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198099
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005502
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2503
|
|||
|
|
|||
|
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 | 7 | | 0.692987 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.692987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.070686 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.053873 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.070686 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.053873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196468
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7493 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2507 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0869
|
|||
|
|
|||
|
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 | 7 | | 0.046852 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.046864 |
|
|||
|
| 8 1 | 1 3 | 3 | | 0.054140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.685184 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.684766 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017312
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199249
|
|||
|
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= 0.181861
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185690 5.052871
|
|||
|
2 0.205281 5.585980
|
|||
|
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= 0.205281
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185110 5.037087
|
|||
|
2 0.204709 5.570424
|
|||
|
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= 0.204709
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185123 5.037463
|
|||
|
2 0.204723 5.570794
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.935763450366679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9238 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 7 | | 0.697334 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.697334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006340 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006340 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010942 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010942 |
|
|||
|
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.011705 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007995 |
|
|||
|
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.011705 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007995 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014660 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014660 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012247 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027131 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009850 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026041 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.013334 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014493 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016811 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016090 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012247 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026041 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.013334 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027131 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009850 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014493 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016090 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016811 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010038 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010038 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022496 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022496 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007628 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006430 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009427 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007057 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013776 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009427 |
|
|||
|
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005935 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | 0.005807 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005769 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011743 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006725 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007432 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011743 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024503 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008809 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007432 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024503 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006725 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007940 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006882 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022496 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022496 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007628 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006430 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007057 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013776 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009427 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009427 |
|
|||
|
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005935 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006725 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | -0.005807 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005769 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011743 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007432 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011743 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008809 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024503 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006725 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007432 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024503 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007940 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006882 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012247 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013212 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.007759 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014493 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007893 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012266 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012142 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008613 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019663 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008306 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007195 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007151 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012122 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011243 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020384 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008166 |
|
|||
|
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006461 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006847 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013212 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.007759 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012122 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012247 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011243 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012142 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008613 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020384 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008306 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007195 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007151 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006847 |
|
|||
|
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006461 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014493 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019663 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007893 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012266 |
|
|||
|
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197913
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3660 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1495
|
|||
|
|
|||
|
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 | 7 | | 0.692147 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.692147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068754 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.051668 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068754 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.051668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196332
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038126
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.185123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185610 5.050707
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.185610
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185599 5.050395
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.954887771473580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9199 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8611
|
|||
|
|
|||
|
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 | 7 | | 0.697312 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.697312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006340 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006340 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010951 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010951 |
|
|||
|
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.011731 |
|
|||
|
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.008007 |
|
|||
|
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.011731 |
|
|||
|
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.008007 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014664 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014664 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012246 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027236 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009894 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026130 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.013373 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014493 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016810 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016087 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012246 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026130 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.013373 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027236 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009894 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014493 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016087 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016810 |
|
|||
|
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010042 |
|
|||
|
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010042 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022496 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022496 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007627 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006428 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009429 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007057 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013777 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009429 |
|
|||
|
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005936 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | 0.005817 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011747 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006725 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007430 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011747 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024503 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008810 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007430 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024503 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006725 |
|
|||
|
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007943 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006883 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022496 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022496 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007627 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006428 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007057 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013777 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009429 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009429 |
|
|||
|
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005936 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006725 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | -0.005817 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011747 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007430 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011747 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008810 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024503 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006725 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007430 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024503 |
|
|||
|
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007943 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006883 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012246 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013333 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.007805 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014493 |
|
|||
|
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007894 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012264 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012089 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008614 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019657 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008304 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007197 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007150 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012227 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011285 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020380 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008167 |
|
|||
|
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006459 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006845 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013333 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.007805 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012227 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012246 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011285 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012089 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008614 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020380 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008304 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007197 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007150 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006845 |
|
|||
|
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006459 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014493 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019657 |
|
|||
|
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007894 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012264 |
|
|||
|
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197909
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005769
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
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= 0.732393
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1262369214 3.4350813701
|
|||
|
2 0.1559626903 4.2439606874
|
|||
|
3 0.6347553966 17.2725729749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -109.014249448894731
|
|||
|
@@ 8 2 -108.984523680038322
|
|||
|
@@ 8 3 -108.505730973759555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0844 % / 0.4450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7075
|
|||
|
|
|||
|
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 | 7 | | 0.702026 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.702026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016502 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1024 % / 0.9260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8100
|
|||
|
|
|||
|
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 | 7 | | -0.701128 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.701128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.035850 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.028244 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.035850 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.028244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0687 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3855 % / 98.5458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1039
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.035967 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.095452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692622 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020675
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198928
|
|||
|
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= 0.634755
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.129630 3.527425
|
|||
|
2 0.159641 4.344056
|
|||
|
3 0.638935 17.386298
|
|||
|
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= 0.638935
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.129497 3.523786
|
|||
|
2 0.159503 4.340304
|
|||
|
3 0.638762 17.381591
|
|||
|
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= 0.638762
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.129502 3.523933
|
|||
|
2 0.159509 4.340460
|
|||
|
3 0.638769 17.381782
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.501717621173896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0835 % / 0.4481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6778
|
|||
|
|
|||
|
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 | 7 | | 0.701959 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.701959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016460 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1016 % / 0.9228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8296
|
|||
|
|
|||
|
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 | 7 | | -0.701084 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.701084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.035603 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.027864 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.035603 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.027864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198973
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0801 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3852 % / 98.5348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1045
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | 0.036275 |
|
|||
|
| 8 1 | 1 3 | 3 | | -0.095933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692490 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020785
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198917
|
|||
|
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= 0.159509
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140309 3.818015
|
|||
|
2 0.171521 4.667329
|
|||
|
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= 0.171521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140118 3.812802
|
|||
|
2 0.171304 4.661417
|
|||
|
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= 0.171304
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140121 3.812897
|
|||
|
2 0.171308 4.661521
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.969178629009946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0808 % / 0.4575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5932
|
|||
|
|
|||
|
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 | 7 | | 0.701724 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.701724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016289 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9927 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0986 % / 0.9087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9134
|
|||
|
|
|||
|
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 | 7 | | -0.700943 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.700943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034675 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.026531 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034675 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.026531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198990
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020073
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.140121
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140614 3.826299
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.140614
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140606 3.826093
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.999880048348956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8261 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0807 % / 0.4580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5883
|
|||
|
|
|||
|
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 | 7 | | 0.701714 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.701714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016280 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016280 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014679
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6938446823
|
|||
|
Total MP2 energy: -109.1696596792
|
|||
|
Total CC2 energy: -109.1963123681
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.7033359 | 19.13874 | 154364.396 | 87.59 |
|
|||
|
| ^1Ag | 2 | 0.8774542 | 23.87674 | 192578.941 | 45.56 |
|
|||
|
| ^1Ag | 3 | 0.9096687 | 24.75335 | 199649.209 | 52.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6458795 | 17.57528 | 141754.172 | 96.32 |
|
|||
|
| ^3Ag | 2 | 0.8996866 | 24.48172 | 197458.387 | 84.23 |
|
|||
|
| ^3Ag | 3 | 0.9153937 | 24.90913 | 200905.694 | 73.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4747777 | 12.91936 | 104201.650 | 83.37 |
|
|||
|
| ^1B3u | 2 | 0.9614082 | 26.16125 | 211004.706 | 79.34 |
|
|||
|
| ^1B3u | 3 | 1.0299913 | 28.02749 | 226056.968 | 92.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3942861 | 10.72907 | 86535.796 | 96.53 |
|
|||
|
| ^3B3u | 2 | 0.9339915 | 25.41520 | 204987.435 | 89.41 |
|
|||
|
| ^3B3u | 3 | 1.0023346 | 27.27491 | 219987.026 | 97.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4747778 | 12.91936 | 104201.680 | 83.37 |
|
|||
|
| ^1B2u | 2 | 0.9614090 | 26.16127 | 211004.879 | 79.34 |
|
|||
|
| ^1B2u | 3 | 1.0299917 | 28.02750 | 226057.056 | 92.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3942855 | 10.72905 | 86535.665 | 96.53 |
|
|||
|
| ^3B2u | 2 | 0.9339908 | 25.41518 | 204987.286 | 89.41 |
|
|||
|
| ^3B2u | 3 | 1.0023349 | 27.27492 | 219987.087 | 97.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.9096683 | 24.75333 | 199649.109 | 36.85 |
|
|||
|
| ^1B1g | 2 | 0.9177734 | 24.97388 | 201427.971 | 36.65 |
|
|||
|
| ^1B1g | 3 | 1.0118018 | 27.53253 | 222064.815 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.9153936 | 24.90913 | 200905.678 | 73.58 |
|
|||
|
| ^3B1g | 2 | 0.9166181 | 24.94245 | 201174.413 | 69.47 |
|
|||
|
| ^3B1g | 3 | 1.0118011 | 27.53251 | 222064.666 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2782781 | 7.57233 | 61074.972 | 97.56 |
|
|||
|
| ^1B1u | 2 | 0.3938900 | 10.71829 | 86448.860 | 96.79 |
|
|||
|
| ^1B1u | 3 | 0.6149174 | 16.73275 | 134958.765 | 93.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1565050 | 4.25872 | 34348.876 | 99.47 |
|
|||
|
| ^3B1u | 2 | 0.2053948 | 5.58908 | 45078.940 | 99.44 |
|
|||
|
| ^3B1u | 3 | 0.4349432 | 11.83541 | 95458.989 | 98.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2430756 | 6.61442 | 53348.936 | 94.41 |
|
|||
|
| ^1B2g | 2 | 0.5191414 | 14.12656 | 113938.367 | 97.72 |
|
|||
|
| ^1B2g | 3 | 0.7708738 | 20.97654 | 169187.238 | 83.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2037945 | 5.54553 | 44727.722 | 98.49 |
|
|||
|
| ^3B2g | 2 | 0.4670035 | 12.70781 | 102495.418 | 99.38 |
|
|||
|
| ^3B2g | 3 | 0.7460427 | 20.30086 | 163737.451 | 97.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2430756 | 6.61442 | 53348.936 | 94.41 |
|
|||
|
| ^1B3g | 2 | 0.5191414 | 14.12656 | 113938.367 | 97.72 |
|
|||
|
| ^1B3g | 3 | 0.7708738 | 20.97654 | 169187.238 | 83.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2037945 | 5.54553 | 44727.722 | 98.49 |
|
|||
|
| ^3B3g | 2 | 0.4670035 | 12.70781 | 102495.418 | 99.38 |
|
|||
|
| ^3B3g | 3 | 0.7460427 | 20.30086 | 163737.451 | 97.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2496305 | 6.79279 | 54787.558 | 98.10 |
|
|||
|
| ^1Au | 2 | 0.2782780 | 7.57233 | 61074.955 | 97.56 |
|
|||
|
| ^1Au | 3 | 1.1304485 | 30.76107 | 248104.772 | 90.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2053876 | 5.58888 | 45077.369 | 99.44 |
|
|||
|
| ^3Au | 2 | 0.2443731 | 6.64973 | 53633.691 | 99.25 |
|
|||
|
| ^3Au | 3 | 1.1230985 | 30.56107 | 246491.635 | 97.43 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.4929764211
|
|||
|
2 ^1Ag -108.3188581413
|
|||
|
3 ^1Ag -108.2866436298
|
|||
|
1 ^3Ag -108.5504328316
|
|||
|
2 ^3Ag -108.2966257506
|
|||
|
3 ^3Ag -108.2809186639
|
|||
|
1 ^1B3u -108.7215347114
|
|||
|
2 ^1B3u -108.2349041782
|
|||
|
3 ^1B3u -108.1663210250
|
|||
|
1 ^3B3u -108.8020262669
|
|||
|
2 ^3B3u -108.2623208827
|
|||
|
3 ^3B3u -108.1939777192
|
|||
|
1 ^1B2u -108.7215345754
|
|||
|
2 ^1B2u -108.2349033908
|
|||
|
3 ^1B2u -108.1663206251
|
|||
|
1 ^3B2u -108.8020268614
|
|||
|
2 ^3B2u -108.2623215632
|
|||
|
3 ^3B2u -108.1939774411
|
|||
|
1 ^1B1g -108.2866440876
|
|||
|
2 ^1B1g -108.2785389940
|
|||
|
3 ^1B1g -108.1845106123
|
|||
|
1 ^3B1g -108.2809187378
|
|||
|
2 ^3B1g -108.2796942877
|
|||
|
3 ^3B1g -108.1845112911
|
|||
|
1 ^1B1u -108.9180343166
|
|||
|
2 ^1B1u -108.8024223750
|
|||
|
3 ^1B1u -108.5813949843
|
|||
|
1 ^3B1u -109.0398073733
|
|||
|
2 ^3B1u -108.9909176019
|
|||
|
3 ^3B1u -108.7613692072
|
|||
|
1 ^1B2g -108.9532367285
|
|||
|
2 ^1B2g -108.6771709633
|
|||
|
3 ^1B2g -108.4254385836
|
|||
|
1 ^3B2g -108.9925178695
|
|||
|
2 ^3B2g -108.7293088780
|
|||
|
3 ^3B2g -108.4502696414
|
|||
|
1 ^1B3g -108.9532367285
|
|||
|
2 ^1B3g -108.6771709633
|
|||
|
3 ^1B3g -108.4254385836
|
|||
|
1 ^3B3g -108.9925178695
|
|||
|
2 ^3B3g -108.7293088780
|
|||
|
3 ^3B3g -108.4502696414
|
|||
|
1 ^1Au -108.9466818849
|
|||
|
2 ^1Au -108.9180343962
|
|||
|
3 ^1Au -108.0658638377
|
|||
|
1 ^3Au -108.9909247591
|
|||
|
2 ^3Au -108.9519392887
|
|||
|
3 ^3Au -108.0732138295
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6938446823
|
|||
|
Total RSTAR energy: -109.1963123681
|
|||
|
Total CCSD energy: -109.1072838168
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.3318692 | 9.03062 | 72836.879 | 0.55 |
|
|||
|
| ^1Ag | 2 | 0.3985494 | 10.84508 | 87471.479 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.4757397 | 12.94553 | 104412.786 | 0.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.3306181 | 8.99658 | 72562.290 | 0.10 |
|
|||
|
| ^3Ag | 2 | 0.5237987 | 14.25329 | 114960.531 | 4.22 |
|
|||
|
| ^3Ag | 3 | 0.5300347 | 14.42298 | 116329.172 | 5.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3998918 | 10.88161 | 87766.112 | 35.87 |
|
|||
|
| ^1B3u | 2 | 0.5157573 | 14.03447 | 113195.636 | 32.16 |
|
|||
|
| ^1B3u | 3 | 0.5440651 | 14.80476 | 119408.486 | 34.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3758720 | 10.22800 | 82494.376 | 91.65 |
|
|||
|
| ^3B3u | 2 | 0.3955851 | 10.76442 | 86820.898 | 1.98 |
|
|||
|
| ^3B3u | 3 | 0.4607346 | 12.53723 | 101119.559 | 30.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3998918 | 10.88161 | 87766.112 | 35.87 |
|
|||
|
| ^1B2u | 2 | 0.5157572 | 14.03447 | 113195.619 | 32.16 |
|
|||
|
| ^1B2u | 3 | 0.5440652 | 14.80477 | 119408.512 | 34.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3758720 | 10.22800 | 82494.372 | 91.65 |
|
|||
|
| ^3B2u | 2 | 0.3955851 | 10.76442 | 86820.894 | 1.98 |
|
|||
|
| ^3B2u | 3 | 0.4466366 | 12.15360 | 98025.402 | 0.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.3985493 | 10.84508 | 87471.470 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.4757396 | 12.94553 | 104412.783 | 0.05 |
|
|||
|
| ^1B1g | 3 | 0.4839901 | 13.17004 | 106223.548 | 1.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.3306181 | 8.99658 | 72562.292 | 0.10 |
|
|||
|
| ^3B1g | 2 | 0.3904228 | 10.62394 | 85687.892 | 0.36 |
|
|||
|
| ^3B1g | 3 | 0.5015595 | 13.64813 | 110079.577 | 4.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2256921 | 6.14140 | 49533.696 | 95.98 |
|
|||
|
| ^1B1u | 2 | 0.3695755 | 10.05666 | 81112.444 | 96.12 |
|
|||
|
| ^1B1u | 3 | 0.6626356 | 18.03123 | 145431.713 | 91.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.0787949 | 2.14412 | 17293.480 | 99.51 |
|
|||
|
| ^3B1u | 2 | 0.1483183 | 4.03595 | 32552.109 | 99.43 |
|
|||
|
| ^3B1u | 3 | 0.4035726 | 10.98177 | 88573.939 | 98.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2189192 | 5.95709 | 48047.201 | 94.44 |
|
|||
|
| ^1B2g | 2 | 0.4640249 | 12.62676 | 101841.701 | 95.98 |
|
|||
|
| ^1B2g | 3 | 0.6475733 | 17.62136 | 142125.899 | 48.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1725290 | 4.69475 | 37865.742 | 98.85 |
|
|||
|
| ^3B2g | 2 | 0.4106312 | 11.17384 | 90123.122 | 99.13 |
|
|||
|
| ^3B2g | 3 | 0.6477888 | 17.62723 | 142173.214 | 59.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2189192 | 5.95709 | 48047.201 | 94.44 |
|
|||
|
| ^1B3g | 2 | 0.4640249 | 12.62676 | 101841.701 | 95.98 |
|
|||
|
| ^1B3g | 3 | 0.6475733 | 17.62136 | 142125.899 | 48.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1725290 | 4.69475 | 37865.742 | 98.85 |
|
|||
|
| ^3B3g | 2 | 0.4106312 | 11.17384 | 90123.122 | 99.13 |
|
|||
|
| ^3B3g | 3 | 0.6477888 | 17.62723 | 142173.214 | 59.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2040060 | 5.55129 | 44774.146 | 97.44 |
|
|||
|
| ^1Au | 2 | 0.2256921 | 6.14140 | 49533.696 | 95.98 |
|
|||
|
| ^1Au | 3 | 0.9499364 | 25.84908 | 208486.931 | 0.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.1483176 | 4.03593 | 32551.940 | 99.43 |
|
|||
|
| ^3Au | 2 | 0.1861465 | 5.06530 | 40854.433 | 99.03 |
|
|||
|
| ^3Au | 3 | 0.7323927 | 19.92942 | 160741.608 | 1.46 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7754145750
|
|||
|
2 ^1Ag -108.7087344302
|
|||
|
3 ^1Ag -108.6315441570
|
|||
|
1 ^3Ag -108.7766656948
|
|||
|
2 ^3Ag -108.5834850925
|
|||
|
3 ^3Ag -108.5772491056
|
|||
|
1 ^1B3u -108.7073919812
|
|||
|
2 ^1B3u -108.5915265475
|
|||
|
3 ^1B3u -108.5632187177
|
|||
|
1 ^3B3u -108.7314117815
|
|||
|
2 ^3B3u -108.7116986955
|
|||
|
3 ^3B3u -108.6465492000
|
|||
|
1 ^1B2u -108.7073919812
|
|||
|
2 ^1B2u -108.5915266209
|
|||
|
3 ^1B2u -108.5632186002
|
|||
|
1 ^3B2u -108.7314117990
|
|||
|
2 ^3B2u -108.7116987151
|
|||
|
3 ^3B2u -108.6606472164
|
|||
|
1 ^1B1g -108.7087344703
|
|||
|
2 ^1B1g -108.6315441696
|
|||
|
3 ^1B1g -108.6232937162
|
|||
|
1 ^3B1g -108.7766656847
|
|||
|
2 ^3B1g -108.7168610511
|
|||
|
3 ^3B1g -108.6057243532
|
|||
|
1 ^1B1u -108.8815916901
|
|||
|
2 ^1B1u -108.7377083248
|
|||
|
3 ^1B1u -108.4446481695
|
|||
|
1 ^3B1u -109.0284889246
|
|||
|
2 ^3B1u -108.9589654924
|
|||
|
3 ^3B1u -108.7037112511
|
|||
|
1 ^1B2g -108.8883646575
|
|||
|
2 ^1B2g -108.6432588811
|
|||
|
3 ^1B2g -108.4597105657
|
|||
|
1 ^3B2g -108.9347547988
|
|||
|
2 ^3B2g -108.6966526569
|
|||
|
3 ^3B2g -108.4594949848
|
|||
|
1 ^1B3g -108.8883646575
|
|||
|
2 ^1B3g -108.6432588811
|
|||
|
3 ^1B3g -108.4597105657
|
|||
|
1 ^3B3g -108.9347547988
|
|||
|
2 ^3B3g -108.6966526569
|
|||
|
3 ^3B3g -108.4594949848
|
|||
|
1 ^1Au -108.9032777937
|
|||
|
2 ^1Au -108.8815916881
|
|||
|
3 ^1Au -108.1573474544
|
|||
|
1 ^3Au -108.9589662649
|
|||
|
2 ^3Au -108.9211373200
|
|||
|
3 ^3Au -108.3748911554
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.6938446823
|
|||
|
Total RSTAR energy: -109.1072838168
|
|||
|
Total CC3 energy: -109.1404863703
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.2774284 | 7.54921 | 60888.505 | 0.41 |
|
|||
|
| ^1Ag | 2 | 0.3518395 | 9.57404 | 77219.838 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.4115169 | 11.19794 | 90317.511 | 0.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.2798255 | 7.61444 | 61414.600 | 0.10 |
|
|||
|
| ^3Ag | 2 | 0.4541701 | 12.35860 | 99678.818 | 1.92 |
|
|||
|
| ^3Ag | 3 | 0.4561226 | 12.41173 | 100107.332 | 2.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3391312 | 9.22823 | 74430.695 | 16.42 |
|
|||
|
| ^1B3u | 2 | 0.4053836 | 11.03105 | 88971.424 | 0.02 |
|
|||
|
| ^1B3u | 3 | 0.4491199 | 12.22118 | 98570.434 | 5.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3192627 | 8.68758 | 70070.066 | 4.11 |
|
|||
|
| ^3B3u | 2 | 0.3426070 | 9.32281 | 75193.551 | 56.48 |
|
|||
|
| ^3B3u | 3 | 0.3737950 | 10.17148 | 82038.512 | 0.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3391312 | 9.22823 | 74430.695 | 16.42 |
|
|||
|
| ^1B2u | 2 | 0.4053834 | 11.03104 | 88971.370 | 0.02 |
|
|||
|
| ^1B2u | 3 | 0.4491199 | 12.22118 | 98570.433 | 5.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3192627 | 8.68758 | 70070.060 | 4.11 |
|
|||
|
| ^3B2u | 2 | 0.3426072 | 9.32282 | 75193.588 | 56.48 |
|
|||
|
| ^3B2u | 3 | 0.3737947 | 10.17147 | 82038.446 | 0.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.3518382 | 9.57400 | 77219.554 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.4115165 | 11.19793 | 90317.428 | 0.05 |
|
|||
|
| ^1B1g | 3 | 0.4280885 | 11.64888 | 93954.570 | 0.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.2798274 | 7.61449 | 61415.009 | 0.10 |
|
|||
|
| ^3B1g | 2 | 0.3314360 | 9.01883 | 72741.783 | 0.28 |
|
|||
|
| ^3B1g | 3 | 0.4328706 | 11.77901 | 95004.124 | 1.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2047241 | 5.57083 | 44931.749 | 96.37 |
|
|||
|
| ^1B1u | 2 | 0.3046524 | 8.29001 | 66863.475 | 96.72 |
|
|||
|
| ^1B1u | 3 | 0.5797069 | 15.77463 | 127230.962 | 91.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.0821971 | 2.23670 | 18040.171 | 99.48 |
|
|||
|
| ^3B1u | 2 | 0.1406113 | 3.82623 | 30860.605 | 99.46 |
|
|||
|
| ^3B1u | 3 | 0.3960046 | 10.77583 | 86912.973 | 98.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2095222 | 5.70139 | 45984.801 | 93.99 |
|
|||
|
| ^1B2g | 2 | 0.4437993 | 12.07639 | 97402.678 | 95.20 |
|
|||
|
| ^1B2g | 3 | 0.5829102 | 15.86179 | 127933.990 | 34.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1658153 | 4.51206 | 36392.248 | 98.78 |
|
|||
|
| ^3B2g | 2 | 0.3964715 | 10.78854 | 87015.433 | 99.02 |
|
|||
|
| ^3B2g | 3 | 0.5648046 | 15.36911 | 123960.278 | 15.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2095222 | 5.70139 | 45984.801 | 93.99 |
|
|||
|
| ^1B3g | 2 | 0.4437993 | 12.07639 | 97402.678 | 95.20 |
|
|||
|
| ^1B3g | 3 | 0.5829102 | 15.86179 | 127933.990 | 34.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1658153 | 4.51206 | 36392.248 | 98.78 |
|
|||
|
| ^3B3g | 2 | 0.3964715 | 10.78854 | 87015.433 | 99.02 |
|
|||
|
| ^3B3g | 3 | 0.5648046 | 15.36911 | 123960.278 | 15.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.1855986 | 5.05039 | 40734.184 | 97.92 |
|
|||
|
| ^1Au | 2 | 0.2047229 | 5.57079 | 44931.487 | 96.37 |
|
|||
|
| ^1Au | 3 | 0.7978312 | 21.71009 | 175103.710 | 0.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.1406063 | 3.82609 | 30859.520 | 99.46 |
|
|||
|
| ^3Au | 2 | 0.1713077 | 4.66152 | 37597.703 | 98.99 |
|
|||
|
| ^3Au | 3 | 0.6387687 | 17.38178 | 140193.534 | 1.08 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.8630579262
|
|||
|
2 ^1Ag -108.7886468966
|
|||
|
3 ^1Ag -108.7289695059
|
|||
|
1 ^3Ag -108.8606608625
|
|||
|
2 ^3Ag -108.6863162522
|
|||
|
3 ^3Ag -108.6843638001
|
|||
|
1 ^1B3u -108.8013551691
|
|||
|
2 ^1B3u -108.7351027289
|
|||
|
3 ^1B3u -108.6913664238
|
|||
|
1 ^3B3u -108.8212236557
|
|||
|
2 ^3B3u -108.7978793385
|
|||
|
3 ^3B3u -108.7666914007
|
|||
|
1 ^1B2u -108.8013551691
|
|||
|
2 ^1B2u -108.7351029766
|
|||
|
3 ^1B2u -108.6913664274
|
|||
|
1 ^3B2u -108.8212236827
|
|||
|
2 ^3B2u -108.7978791710
|
|||
|
3 ^3B2u -108.7666917022
|
|||
|
1 ^1B1g -108.7886481926
|
|||
|
2 ^1B1g -108.7289698858
|
|||
|
3 ^1B1g -108.7123978478
|
|||
|
1 ^3B1g -108.8606589964
|
|||
|
2 ^3B1g -108.8090504187
|
|||
|
3 ^3B1g -108.7076157259
|
|||
|
1 ^1B1u -108.9357622555
|
|||
|
2 ^1B1u -108.8358339577
|
|||
|
3 ^1B1u -108.5607794460
|
|||
|
1 ^3B1u -109.0582893040
|
|||
|
2 ^3B1u -108.9998751051
|
|||
|
3 ^3B1u -108.7444817220
|
|||
|
1 ^1B2g -108.9309641999
|
|||
|
2 ^1B2g -108.6966871097
|
|||
|
3 ^1B2g -108.5575762151
|
|||
|
1 ^3B2g -108.9746710851
|
|||
|
2 ^3B2g -108.7440148832
|
|||
|
3 ^3B2g -108.5756817792
|
|||
|
1 ^1B3g -108.9309641999
|
|||
|
2 ^1B3g -108.6966871097
|
|||
|
3 ^1B3g -108.5575762151
|
|||
|
1 ^3B3g -108.9746710851
|
|||
|
2 ^3B3g -108.7440148832
|
|||
|
3 ^3B3g -108.5756817792
|
|||
|
1 ^1Au -108.9548877715
|
|||
|
2 ^1Au -108.9357634504
|
|||
|
3 ^1Au -108.3426551541
|
|||
|
1 ^3Au -108.9998800483
|
|||
|
2 ^3Au -108.9691786290
|
|||
|
3 ^3Au -108.5017176212
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1956.439 432.543
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:33:20 2019
|
|||
|
Host name : nazare087.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 32 minutes 37 seconds
|
|||
|
Total wall time used in DALTON: 7 minutes 13 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:33:20 2019
|
|||
|
Host name : nazare087.cluster
|