15883 lines
647 KiB
Plaintext
15883 lines
647 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:53:40 2019
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Host name : nazare086.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.600
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.30000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
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Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.375861 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.375861
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 17.981920 0.000000 1.000000 0.000000
|
||
IC 17.981920 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 28104.84 MHz ( 0.937477 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 31.153846153846 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.40 seconds
|
||
Total CPU time used in HERMIT: 0.42 seconds
|
||
Total wall time used in HERMIT: 0.12 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.386051 -1.806110 -0.790261
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.804982
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.804982
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.386099 -1.446408 -0.555470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.655018
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.655018
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:53:40 2019
|
||
Host name : nazare086.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.620845115 2.02D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001451
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.749874758 4.39D-01 -1.29D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999566
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.756253545 9.34D-02 -6.38D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001549
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.756873295 3.13D-02 -6.20D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000702
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.756921621 6.48D-03 -4.83D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000967
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.756923732 6.27D-04 -2.11D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000917
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.756923758 7.35D-05 -2.56D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000920
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.756923758 5.74D-06 -4.31D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000919
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.756923758 4.27D-07 -2.61D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.756923758207 4.27D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.42575790 -1.78338030 -0.76379789 0.68361229 0.94251813
|
||
2.07615996 2.43540560 3.21597631 3.88106240 6.72623929
|
||
7.11472336 8.70305753 8.84023441 9.71920651 13.33471514
|
||
21.99533087
|
||
|
||
2 B3u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411
|
||
7.31166506 8.71824964 8.86585281
|
||
|
||
3 B2u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411
|
||
7.31166506 8.71824964 8.86585281
|
||
|
||
4 B1g 2.07615996 7.11472336 8.70305753
|
||
|
||
5 B1u -26.42549582 -1.48725499 0.12305630 0.77651489 1.22923046
|
||
2.33472380 3.20816566 3.44453548 5.39955526 7.46617557
|
||
8.46739715 8.86584829 9.21338400 11.54269173 14.54158054
|
||
22.35959564
|
||
|
||
6 B2g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146
|
||
7.85049862 9.02056640 9.48015276
|
||
|
||
7 B3g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146
|
||
7.85049862 9.02056640 9.48015276
|
||
|
||
8 Au 2.33472380 7.46617557 8.86584829
|
||
|
||
E(LUMO) : 0.12305630 au (symmetry 5)
|
||
- E(HOMO) : -0.65751666 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.78057296 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.166 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.756923758207
|
||
@ Nuclear repulsion: 31.153846153846
|
||
@ Electronic energy: -229.910769912053
|
||
|
||
@ Final gradient norm: 0.000000427397
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:53:40 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7038 -0.0025 0.0034 0.0369 0.0035 -0.0000 0.0540
|
||
2 F :s -0.0117 0.6592 0.1754 -0.2049 0.0345 -0.0000 0.3890
|
||
3 F :s 0.0039 0.0022 -0.0074 -0.5173 0.1161 -0.0000 0.0491
|
||
4 F :s 0.0012 -0.0405 0.0968 2.0598 -0.1988 0.0000 -0.3193
|
||
5 F :pz -0.0019 -0.0927 0.6256 -0.0678 -0.0722 0.0000 -0.2599
|
||
6 F :pz 0.0007 -0.0168 0.0342 -0.1199 -1.0538 -0.0000 -0.3091
|
||
7 F :pz 0.0006 0.0180 -0.0146 0.1998 1.0080 -0.0000 0.4035
|
||
8 F :dxx 0.0009 -0.0003 0.0009 -0.0516 0.0079 0.0053 0.0072
|
||
9 F :dyy 0.0009 -0.0003 0.0009 -0.0516 0.0079 -0.0053 0.0072
|
||
10 F :dzz 0.0008 0.0021 -0.0047 -0.0538 0.0170 -0.0000 -0.0140
|
||
11 F :dxx 0.0016 0.0001 -0.0019 -0.3641 0.0667 -0.3464 0.2065
|
||
12 F :dyy 0.0016 0.0001 -0.0019 -0.3641 0.0667 0.3464 0.2065
|
||
13 F :dzz 0.0015 0.0108 -0.0255 -0.3786 0.1340 -0.0000 -0.3460
|
||
14 F :fxxz 0.0001 0.0015 -0.0029 0.0117 0.0672 0.0069 0.0275
|
||
15 F :fyyz 0.0001 0.0015 -0.0029 0.0117 0.0672 -0.0069 0.0275
|
||
16 F :fzzz 0.0001 -0.0005 0.0003 0.0081 0.0715 0.0000 0.0192
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6558 0.0524 0.2812 -0.0000 -0.0000 0.0500
|
||
2 F :s -3.0089 0.1625 0.9227 -0.0000 -0.0000 0.1959
|
||
3 F :s 0.9892 -0.0267 -0.3537 0.0000 0.0000 -0.0915
|
||
4 F :s -0.7151 0.0390 -0.1111 0.0000 -0.0000 -0.0074
|
||
5 F :pz 0.0358 2.4886 -0.1348 0.0000 -0.0000 -0.1295
|
||
6 F :pz -0.0458 -4.0088 1.0969 -0.0000 0.0000 2.8510
|
||
7 F :pz 0.0683 -0.0995 -0.1834 0.0000 -0.0000 -0.4256
|
||
8 F :dxx 0.1397 -0.0090 -0.0910 -0.0199 0.4070 0.1369
|
||
9 F :dyy 0.1397 -0.0090 -0.0910 0.0199 -0.4070 0.1369
|
||
10 F :dzz 0.1414 -0.0007 -0.0211 -0.0000 0.0000 -0.3189
|
||
11 F :dxx 0.8436 0.0463 -0.1153 -0.0077 -0.1934 -0.1464
|
||
12 F :dyy 0.8436 0.0463 -0.1153 0.0077 0.1934 -0.1464
|
||
13 F :dzz 0.6795 -0.1327 -0.1527 0.0000 0.0000 0.1430
|
||
14 F :fxxz -0.0065 0.2745 0.1070 -0.3497 -0.0227 -0.4776
|
||
15 F :fyyz -0.0065 0.2745 0.1070 0.3497 0.0227 -0.4776
|
||
16 F :fzzz 0.0055 0.2887 -0.3209 0.0000 -0.0000 -0.4283
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495
|
||
2 F :px 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219
|
||
3 F :px -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287
|
||
4 F :dxz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053
|
||
5 F :dxz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621
|
||
6 F :fxxx -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857
|
||
7 F :fxyy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857
|
||
8 F :fxzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435
|
||
|
||
Orbital 8
|
||
1 F :px 0.0635
|
||
2 F :px 3.1744
|
||
3 F :px -0.4230
|
||
4 F :dxz 0.0972
|
||
5 F :dxz -0.0179
|
||
6 F :fxxx -0.5282
|
||
7 F :fxyy -0.5282
|
||
8 F :fxzz -0.5719
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495
|
||
2 F :py 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219
|
||
3 F :py -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287
|
||
4 F :dyz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053
|
||
5 F :dyz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621
|
||
6 F :fxxy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857
|
||
7 F :fyyy -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857
|
||
8 F :fyzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435
|
||
|
||
Orbital 8
|
||
1 F :py 0.0635
|
||
2 F :py 3.1744
|
||
3 F :py -0.4230
|
||
4 F :dyz 0.0972
|
||
5 F :dyz -0.0179
|
||
6 F :fxxy -0.5282
|
||
7 F :fyyy -0.5282
|
||
8 F :fyzz -0.5719
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0106 0.0399 0.8139
|
||
2 F :dxy 0.6928 0.0154 -0.3868
|
||
3 F :fxyz -0.0139 0.6995 -0.0454
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7037 -0.0004 0.0030 0.0566 0.1036 -0.0000 -0.1993
|
||
2 F :s -0.0121 0.7209 -0.2312 0.0231 0.5812 -0.0000 -0.7307
|
||
3 F :s 0.0041 0.0042 -0.0092 -0.2643 0.6766 0.0000 -0.1503
|
||
4 F :s 0.0000 0.0197 -0.2903 0.5113 -5.1820 -0.0000 2.9247
|
||
5 F :pz -0.0021 0.1024 0.7292 -0.3171 -0.0554 0.0000 -1.0247
|
||
6 F :pz 0.0015 -0.0096 -0.0579 -0.5877 -0.4572 0.0000 1.4070
|
||
7 F :pz 0.0012 -0.0188 0.3653 1.1558 2.1483 0.0000 -1.2742
|
||
8 F :dxx 0.0009 0.0013 -0.0033 -0.0331 0.0457 0.0008 0.0071
|
||
9 F :dyy 0.0009 0.0013 -0.0033 -0.0331 0.0457 -0.0008 0.0071
|
||
10 F :dzz 0.0009 -0.0008 0.0018 -0.0237 0.0595 0.0000 0.0037
|
||
11 F :dxx 0.0018 0.0028 -0.0050 -0.1589 0.5279 -0.3641 -0.4072
|
||
12 F :dyy 0.0018 0.0028 -0.0050 -0.1589 0.5279 0.3641 -0.4072
|
||
13 F :dzz 0.0014 -0.0015 0.0025 -0.2296 0.5202 0.0000 0.4159
|
||
14 F :fxxz -0.0000 0.0001 0.0050 0.0378 0.0306 -0.0034 -0.1033
|
||
15 F :fyyz -0.0000 0.0001 0.0050 0.0378 0.0306 0.0034 -0.1033
|
||
16 F :fzzz 0.0000 0.0008 0.0057 0.0405 0.0267 -0.0000 -0.0965
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5828 -0.1399 -0.0000 -0.0443 0.0000
|
||
2 F :s -2.7039 -0.7150 -0.0000 -0.2581 0.0000
|
||
3 F :s 1.1254 0.1948 -0.0000 0.1546 0.0000
|
||
4 F :s -2.5524 -0.1367 0.0000 -0.7702 -0.0000
|
||
5 F :pz -0.5315 2.4189 -0.0000 0.4721 0.0000
|
||
6 F :pz 0.7391 -4.2427 -0.0000 0.1496 0.0000
|
||
7 F :pz 0.8125 -0.4974 -0.0000 0.1207 0.0000
|
||
8 F :dxx 0.1466 0.0091 0.0395 -0.1299 0.4104
|
||
9 F :dyy 0.1466 0.0091 -0.0395 -0.1299 -0.4104
|
||
10 F :dzz 0.1298 0.0304 -0.0000 0.3295 0.0000
|
||
11 F :dxx 0.9840 0.1011 -0.0057 0.2177 -0.2181
|
||
12 F :dyy 0.9840 0.1011 0.0057 0.2177 0.2181
|
||
13 F :dzz 0.8220 0.6961 -0.0000 0.0386 -0.0000
|
||
14 F :fxxz -0.0528 0.1948 -0.3548 0.0842 0.0405
|
||
15 F :fyyz -0.0528 0.1948 0.3548 0.0842 -0.0405
|
||
16 F :fzzz -0.0588 0.3121 0.0000 -0.2334 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190
|
||
2 F :px -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296
|
||
3 F :px 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454
|
||
4 F :dxz -0.0000 0.0073 0.0074 0.0017 -0.0000 -0.3007 -0.3382
|
||
5 F :dxz 0.0018 0.0065 0.8488 -0.0776 0.0000 0.0546 0.1884
|
||
6 F :fxxx 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322
|
||
7 F :fxyy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322
|
||
8 F :fxzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026
|
||
|
||
Orbital 8
|
||
1 F :px 0.1944
|
||
2 F :px -1.5844
|
||
3 F :px 0.0306
|
||
4 F :dxz -0.7227
|
||
5 F :dxz 0.5926
|
||
6 F :fxxx 0.2886
|
||
7 F :fxyy 0.2886
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190
|
||
2 F :py -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296
|
||
3 F :py 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454
|
||
4 F :dyz -0.0000 0.0073 0.0074 0.0017 0.0000 -0.3007 -0.3382
|
||
5 F :dyz 0.0018 0.0065 0.8488 -0.0776 -0.0000 0.0546 0.1884
|
||
6 F :fxxy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322
|
||
7 F :fyyy 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322
|
||
8 F :fyzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026
|
||
|
||
Orbital 8
|
||
1 F :py 0.1944
|
||
2 F :py -1.5844
|
||
3 F :py 0.0306
|
||
4 F :dyz -0.7227
|
||
5 F :dyz 0.5926
|
||
6 F :fxxy 0.2886
|
||
7 F :fyyy 0.2886
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0017 -0.0790 -0.8208
|
||
2 F :dxy 0.7282 0.0115 0.4362
|
||
3 F :fxyz 0.0068 0.7095 -0.0810
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:53:40 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4258
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4255
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2784865164897781
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2784639004735538
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2846385557959366
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2856287938109290
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2855731150700080
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2855663228604328
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2855737314203566
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2855733785224857
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2855733499812345
|
||
Iter. 9: Coupled cluster CC2 energy : -199.2855733484178415
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.285573348418
|
||
Final 2-norm of the CC vector function: 7.14974095D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7569237582
|
||
|
||
Total MP2 energy: -199.2784865165
|
||
|
||
Total CC2 energy: -199.2855733484
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 1.0008355222 27.2341199253
|
||
2 1.0953527949 29.8060657464
|
||
3 1.1079495459 30.1488407797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.284737826227172
|
||
@@ 1 2 -198.190220553556458
|
||
@@ 1 3 -198.177623802483339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1395 %
|
||
|
||
Double Excitation Contribution : 7.8605 %
|
||
|
||
||T1||/||T2|| : 3.4237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.240543 |
|
||
| 5 5 | 1 1 | 41 | | 0.910658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.127309 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.144547 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.067621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.191979
|
||
|
||
Printed all double excitations greater than 0.056073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1233 %
|
||
|
||
Double Excitation Contribution : 3.8767 %
|
||
|
||
||T1||/||T2|| : 4.9795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.914789 |
|
||
| 5 5 | 1 1 | 41 | | -0.218116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.063590 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.054940 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.060250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.196085
|
||
|
||
Printed all double excitations greater than 0.039379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1784 %
|
||
|
||
Double Excitation Contribution : 2.8216 %
|
||
|
||
||T1||/||T2|| : 5.8686
|
||
|
||
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 | 27 | | -0.565218 |
|
||
| 3 3 | 1 1 | 34 | | 0.565218 |
|
||
| 6 6 | 1 1 | 55 | | -0.407034 |
|
||
| 7 7 | 1 1 | 62 | | 0.407034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037035 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037035 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.062458 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.062458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197158
|
||
|
||
Printed all double excitations greater than 0.033595
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9121690520 24.8213825386
|
||
2 1.0100407448 27.4846067740
|
||
3 1.0657067823 28.9993567077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.373404296411167
|
||
@@ 1 2 -198.275532603634076
|
||
@@ 1 3 -198.219866566142173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2499 % / 0.9947 %
|
||
|
||
||T1||/||T2|| : 8.9078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.951758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.044051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3356 % / 0.4056 %
|
||
|
||
||T1||/||T2|| : 11.5724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.422838 |
|
||
| 2 2 | 1 1 | 27 | | 0.452119 |
|
||
| 3 3 | 1 1 | 34 | | 0.452119 |
|
||
| 6 6 | 1 1 | 55 | | 0.423390 |
|
||
| 7 7 | 1 1 | 62 | | 0.423390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.017595 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.017595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2663 % / 0.6001 %
|
||
|
||
||T1||/||T2|| : 10.6973
|
||
|
||
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 | 27 | | -0.529595 |
|
||
| 3 3 | 1 1 | 34 | | 0.529595 |
|
||
| 6 6 | 1 1 | 55 | | -0.462304 |
|
||
| 7 7 | 1 1 | 62 | | 0.462304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.021938 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.021938 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025031 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025031 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.019445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018615
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1967561719 5.3540077898
|
||
2 0.9294686187 25.2921276936
|
||
3 0.9944607953 27.0606547821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.088817176498992
|
||
@@ 2 2 -198.356104729753582
|
||
@@ 2 3 -198.291112553136941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9050 %
|
||
|
||
Double Excitation Contribution : 4.0950 %
|
||
|
||
||T1||/||T2|| : 4.8394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.970067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.131277 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.043659 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.043124 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.045290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195862
|
||
|
||
Printed all double excitations greater than 0.040472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4346 %
|
||
|
||
Double Excitation Contribution : 5.5654 %
|
||
|
||
||T1||/||T2|| : 4.1192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.959581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.050849 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.118212 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.053147 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.062084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.194355
|
||
|
||
Printed all double excitations greater than 0.047182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2886 %
|
||
|
||
Double Excitation Contribution : 6.7114 %
|
||
|
||
||T1||/||T2|| : 3.7283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.962188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.066187 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063122 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.167045 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.053056 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.193172
|
||
|
||
Printed all double excitations greater than 0.051813
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1479006761 4.0245821220
|
||
2 0.9054432713 24.6383647361
|
||
3 0.9714344886 26.4340771032
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.137672672327540
|
||
@@ 2 2 -198.380130077101200
|
||
@@ 2 3 -198.314138859852619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 0.8773 %
|
||
|
||
||T1||/||T2|| : 9.2390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.982775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.055523 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.027564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198839
|
||
|
||
|
||
Printed all double excitations greater than 0.021522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5322 % / 1.0308 %
|
||
|
||
||T1||/||T2|| : 7.9361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.343060 |
|
||
| 5 6 | 2 1 | 39 | | 0.918663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.048900 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.048422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198431
|
||
|
||
|
||
Printed all double excitations greater than 0.025004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8713 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2340 % / 1.8947 %
|
||
|
||
||T1||/||T2|| : 5.5644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.922005 |
|
||
| 5 6 | 2 1 | 39 | | -0.306212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.078395 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.045504 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.047282 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.088483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
|
||
Printed all double excitations greater than 0.035376
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1967561719 5.3540077898
|
||
2 0.9294686187 25.2921276936
|
||
3 0.9944607953 27.0606547821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.088817176498992
|
||
@@ 3 2 -198.356104729753582
|
||
@@ 3 3 -198.291112553136941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9050 %
|
||
|
||
Double Excitation Contribution : 4.0950 %
|
||
|
||
||T1||/||T2|| : 4.8394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.970067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.043659 |
|
||
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.043124 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.131277 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.045290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195862
|
||
|
||
Printed all double excitations greater than 0.040472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4346 %
|
||
|
||
Double Excitation Contribution : 5.5654 %
|
||
|
||
||T1||/||T2|| : 4.1192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.959581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.050849 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.118212 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.062084 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.053147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.194355
|
||
|
||
Printed all double excitations greater than 0.047182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2886 %
|
||
|
||
Double Excitation Contribution : 6.7114 %
|
||
|
||
||T1||/||T2|| : 3.7283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.962188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.066187 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053792 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063122 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.167045 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.053056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.193172
|
||
|
||
Printed all double excitations greater than 0.051813
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1479006761 4.0245821220
|
||
2 0.9054432713 24.6383647361
|
||
3 0.9714344886 26.4340771032
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.137672672327540
|
||
@@ 3 2 -198.380130077101200
|
||
@@ 3 3 -198.314138859852619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 0.8773 %
|
||
|
||
||T1||/||T2|| : 9.2390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.982775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.055523 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.027564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198839
|
||
|
||
|
||
Printed all double excitations greater than 0.021522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5322 % / 1.0308 %
|
||
|
||
||T1||/||T2|| : 7.9361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.343060 |
|
||
| 5 7 | 2 1 | 42 | | 0.918663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.048900 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.048422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198431
|
||
|
||
|
||
Printed all double excitations greater than 0.025004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8713 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2340 % / 1.8947 %
|
||
|
||
||T1||/||T2|| : 5.5644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.922005 |
|
||
| 5 7 | 2 1 | 42 | | -0.306212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.078395 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.045504 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.047282 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.088483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
|
||
Printed all double excitations greater than 0.035376
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1026431422 30.0044461891
|
||
2 1.1079490818 30.1488281505
|
||
3 1.1218297421 30.5265401299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.182930206208084
|
||
@@ 4 2 -198.177624266598883
|
||
@@ 4 3 -198.163743606336681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2643 %
|
||
|
||
Double Excitation Contribution : 2.7357 %
|
||
|
||
||T1||/||T2|| : 5.9627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.535705 |
|
||
| 3 2 | 1 1 | 7 | | -0.535705 |
|
||
| 6 7 | 1 1 | 31 | | 0.445384 |
|
||
| 7 6 | 1 1 | 24 | | -0.445384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.054086 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.054086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.197245
|
||
|
||
Printed all double excitations greater than 0.033080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8017 %
|
||
|
||
Double Excitation Contribution : 3.1983 %
|
||
|
||
||T1||/||T2|| : 5.5015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.564127 |
|
||
| 3 2 | 1 1 | 7 | | -0.564127 |
|
||
| 6 7 | 1 1 | 31 | | -0.406235 |
|
||
| 7 6 | 1 1 | 24 | | -0.406235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.062341 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.062341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.196776
|
||
|
||
Printed all double excitations greater than 0.035768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7951 %
|
||
|
||
Double Excitation Contribution : 8.2049 %
|
||
|
||
||T1||/||T2|| : 3.3448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.374241 |
|
||
| 3 2 | 1 1 | 7 | | -0.374241 |
|
||
| 6 7 | 1 1 | 31 | | 0.564173 |
|
||
| 7 6 | 1 1 | 24 | | 0.564173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.101080 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.101080 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.108800 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.108800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.191620
|
||
|
||
Printed all double excitations greater than 0.057288
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0657054223 28.9993197008
|
||
2 1.1031978731 30.0195411842
|
||
3 1.1213232393 30.5127574872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.219867926120173
|
||
@@ 4 2 -198.182375475331128
|
||
@@ 4 3 -198.164250109151737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2663 % / 0.6001 %
|
||
|
||
||T1||/||T2|| : 10.6969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.529606 |
|
||
| 3 2 | 1 1 | 7 | | -0.529606 |
|
||
| 6 7 | 1 1 | 31 | | -0.462291 |
|
||
| 7 6 | 1 1 | 24 | | -0.462291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.021942 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.021942 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.025034 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.025034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2893 % / 0.7351 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.547889 |
|
||
| 3 2 | 1 1 | 7 | | 0.547889 |
|
||
| 6 7 | 1 1 | 31 | | -0.440140 |
|
||
| 7 6 | 1 1 | 24 | | 0.440140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.024929 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.024929 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.028284 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.028284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
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 : 30.5128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3259 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5026 % / 2.1715 %
|
||
|
||
||T1||/||T2|| : 5.1203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.449032 |
|
||
| 3 2 | 1 1 | 7 | | -0.449032 |
|
||
| 6 7 | 1 1 | 31 | | 0.528384 |
|
||
| 7 6 | 1 1 | 24 | | 0.528384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.054995 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.054995 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.047173 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.050465 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.047173 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.050465 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.059279 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.059279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
|
||
Printed all double excitations greater than 0.038336
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5909807146 16.0814032856
|
||
2 0.9729533785 26.4754082001
|
||
3 1.0419499494 28.3529004019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.694592633818559
|
||
@@ 5 2 -198.312619969942119
|
||
@@ 5 3 -198.243623398973341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8977 %
|
||
|
||
Double Excitation Contribution : 3.1023 %
|
||
|
||
||T1||/||T2|| : 5.5888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.197232 |
|
||
| 3 7 | 1 1 | 63 | | 0.197232 |
|
||
| 5 1 | 1 2 | 15 | | 0.928243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088243 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.037430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.196873
|
||
|
||
Printed all double excitations greater than 0.035226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3037 %
|
||
|
||
Double Excitation Contribution : 4.6963 %
|
||
|
||
||T1||/||T2|| : 4.5048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.688744 |
|
||
| 3 7 | 1 1 | 63 | | 0.688744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.090423 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.090423 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.066473 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.066473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.195247
|
||
|
||
Printed all double excitations greater than 0.043342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7465 %
|
||
|
||
Double Excitation Contribution : 6.2535 %
|
||
|
||
||T1||/||T2|| : 3.8718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.588744 |
|
||
| 3 7 | 1 1 | 63 | | 0.588744 |
|
||
| 5 1 | 1 1 | 1 | | -0.198594 |
|
||
| 5 1 | 1 2 | 15 | | -0.199117 |
|
||
| 5 1 | 2 2 | 16 | | -0.372209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.101974 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.101974 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.055317 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061982 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050965 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050965 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193646
|
||
|
||
Printed all double excitations greater than 0.050014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3043342630 8.2813565595
|
||
2 0.9120286915 24.8175631354
|
||
3 0.9489473206 25.8221701357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.981239085389916
|
||
@@ 5 2 -198.373544656900691
|
||
@@ 5 3 -198.336626027824195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1271 % / 0.3560 %
|
||
|
||
||T1||/||T2|| : 14.3527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.982249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.015572 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.013901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5640 % / 0.7500 %
|
||
|
||
||T1||/||T2|| : 8.6663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.676829 |
|
||
| 3 7 | 1 1 | 63 | | 0.676829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.041032 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.041032 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.035502 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.035502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6157 % / 1.0201 %
|
||
|
||
||T1||/||T2|| : 7.7545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.695490 |
|
||
| 3 7 | 1 1 | 63 | | -0.695490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.043439 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.043439 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.026610 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.026610 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.040335 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.040335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
|
||
Printed all double excitations greater than 0.025580
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3400056190 9.2520235328
|
||
2 0.8472852659 23.0558049053
|
||
3 1.0612480148 28.8780274714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.945567729393929
|
||
@@ 6 2 -198.438288082539458
|
||
@@ 6 3 -198.224325333667139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4961 %
|
||
|
||
Double Excitation Contribution : 5.5039 %
|
||
|
||
||T1||/||T2|| : 4.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.963495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.050861 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.165029 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.050296 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.059069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.046921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9199 %
|
||
|
||
Double Excitation Contribution : 5.0801 %
|
||
|
||
||T1||/||T2|| : 4.3226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.968259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.127110 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.053240 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061584 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046193 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.045093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194854
|
||
|
||
Printed all double excitations greater than 0.045078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5672 %
|
||
|
||
Double Excitation Contribution : 4.4328 %
|
||
|
||
||T1||/||T2|| : 4.6432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.593800 |
|
||
| 5 2 | 2 1 | 16 | | 0.771112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.052639 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.064378 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.074977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195517
|
||
|
||
Printed all double excitations greater than 0.042109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3022600184 8.2249134929
|
||
2 0.8267830209 22.4979104392
|
||
3 1.0452521136 28.4427568603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.983313329984895
|
||
@@ 6 2 -198.458790327546211
|
||
@@ 6 3 -198.240321234787103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2804 % / 1.0865 %
|
||
|
||
||T1||/||T2|| : 8.4947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.982291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.023884 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.067117 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024728 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6841 % / 1.1233 %
|
||
|
||
||T1||/||T2|| : 7.3708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.979595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.061290 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198184
|
||
|
||
|
||
Printed all double excitations greater than 0.026888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5919 % / 1.1498 %
|
||
|
||
||T1||/||T2|| : 7.5110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.602411 |
|
||
| 5 2 | 2 1 | 16 | | 0.778274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.030982 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.033215 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.046754 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.040391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3400056190 9.2520235328
|
||
2 0.8472852659 23.0558049053
|
||
3 1.0612480148 28.8780274714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.945567729393900
|
||
@@ 7 2 -198.438288082539458
|
||
@@ 7 3 -198.224325333667139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4961 %
|
||
|
||
Double Excitation Contribution : 5.5039 %
|
||
|
||
||T1||/||T2|| : 4.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.963495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.050861 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.165029 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.059069 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.050296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.046921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9199 %
|
||
|
||
Double Excitation Contribution : 5.0801 %
|
||
|
||
||T1||/||T2|| : 4.3226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.968259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.127110 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.053240 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061584 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046193 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.045093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194854
|
||
|
||
Printed all double excitations greater than 0.045078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5672 %
|
||
|
||
Double Excitation Contribution : 4.4328 %
|
||
|
||
||T1||/||T2|| : 4.6432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.593800 |
|
||
| 5 3 | 2 1 | 19 | | 0.771112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.052639 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.064378 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.074977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195517
|
||
|
||
Printed all double excitations greater than 0.042109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3022600184 8.2249134929
|
||
2 0.8267830209 22.4979104392
|
||
3 1.0452521136 28.4427568603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.983313329984895
|
||
@@ 7 2 -198.458790327546211
|
||
@@ 7 3 -198.240321234787103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2804 % / 1.0865 %
|
||
|
||
||T1||/||T2|| : 8.4947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.982291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.023884 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.067117 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029238 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6841 % / 1.1233 %
|
||
|
||
||T1||/||T2|| : 7.3708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.979595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.061290 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198184
|
||
|
||
|
||
Printed all double excitations greater than 0.026888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5919 % / 1.1498 %
|
||
|
||
||T1||/||T2|| : 7.5110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.602411 |
|
||
| 5 3 | 2 1 | 19 | | 0.778274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.030982 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.033215 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.046754 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.040391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9719146564 26.4471431344
|
||
2 0.9729547447 26.4754453771
|
||
3 1.2546885601 34.1418124718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.313658692023665
|
||
@@ 8 2 -198.312618603710860
|
||
@@ 8 3 -198.030884788351187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4951 %
|
||
|
||
Double Excitation Contribution : 4.5049 %
|
||
|
||
||T1||/||T2|| : 4.6041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.688910 |
|
||
| 3 6 | 1 1 | 24 | | 0.689058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.089932 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.089913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3036 %
|
||
|
||
Double Excitation Contribution : 4.6964 %
|
||
|
||
||T1||/||T2|| : 4.5048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.688771 |
|
||
| 3 6 | 1 1 | 24 | | 0.688717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.090414 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.090424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195247
|
||
|
||
Printed all double excitations greater than 0.043342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4588 %
|
||
|
||
Double Excitation Contribution : 6.5412 %
|
||
|
||
||T1||/||T2|| : 3.7799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 14 | | -0.682394 |
|
||
| 7 2 | 1 1 | 7 | | -0.683713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.054120 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.054017 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.116188 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.115954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.193348
|
||
|
||
Printed all double excitations greater than 0.051151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9489478404 25.8221842794
|
||
2 0.9724428554 26.4615161606
|
||
3 1.2401042828 33.7449541000
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.336625508053942
|
||
@@ 8 2 -198.313130493015933
|
||
@@ 8 3 -198.045469065607108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6157 % / 1.0201 %
|
||
|
||
||T1||/||T2|| : 7.7545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695488 |
|
||
| 3 6 | 1 1 | 24 | | 0.695492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.043437 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.043437 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.040333 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.040333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
|
||
Printed all double excitations greater than 0.025580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6972 % / 1.1657 %
|
||
|
||
||T1||/||T2|| : 7.2582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.698485 |
|
||
| 3 6 | 1 1 | 24 | | 0.698486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045615 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.045615 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.042398 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.042398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198128
|
||
|
||
|
||
Printed all double excitations greater than 0.027297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1420 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1260 % / 1.7320 %
|
||
|
||
||T1||/||T2|| : 5.8301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 14 | | -0.694489 |
|
||
| 7 2 | 1 1 | 7 | | -0.694550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.054693 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.059984 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.054692 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.059983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197121
|
||
|
||
|
||
Printed all double excitations greater than 0.033811
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2855733484178415
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2713571680997120
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2798426811765751
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2820812084236479
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2822770383192506
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2823145134651952
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2822969236549113
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2822927306196732
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2822910238533893
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2822905893939094
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2822904717085919
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2822904141950175
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2822904125219736
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.282290412522
|
||
Final 2-norm of the CC vector function: 2.82210225D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7569237582
|
||
|
||
Total RSTAR energy: -199.2855733484
|
||
|
||
Total CCSD energy: -199.2822904125
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5514001152 15.0043603890
|
||
2 0.5589043828 15.2085618982
|
||
3 0.9235420504 25.1308575667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.730890297288710
|
||
@@ 1 2 -198.723386029677528
|
||
@@ 1 3 -198.358748362152795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2200 %
|
||
|
||
Double Excitation Contribution : 99.7800 %
|
||
|
||
||T1||/||T2|| : 0.0470
|
||
|
||
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 | 27 | | -0.014593 |
|
||
| 3 3 | 1 1 | 34 | | 0.014593 |
|
||
| 6 6 | 1 1 | 55 | | 0.028088 |
|
||
| 7 7 | 1 1 | 62 | | -0.028088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607249 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607249 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.314200 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.314200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.009381
|
||
|
||
Printed all double excitations greater than 0.199780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6813 %
|
||
|
||
Double Excitation Contribution : 99.3187 %
|
||
|
||
||T1||/||T2|| : 0.0828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.066356 |
|
||
| 6 6 | 1 1 | 55 | | 0.028348 |
|
||
| 7 7 | 1 1 | 62 | | 0.028348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598367 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598367 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.326160 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.326160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.016508
|
||
|
||
Printed all double excitations greater than 0.199318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.4446 %
|
||
|
||
Double Excitation Contribution : 30.5554 %
|
||
|
||
||T1||/||T2|| : 1.5076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.812403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.120650 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.439663 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.124498 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.141653 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.141653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.166667
|
||
|
||
Printed all double excitations greater than 0.110554
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9003283971 24.4991819297
|
||
2 1.0033786166 27.3033210439
|
||
3 1.0607321379 28.8639897474
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.381962015383976
|
||
@@ 1 2 -198.278911795937489
|
||
@@ 1 3 -198.221558274652466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2146 % / 1.5726 %
|
||
|
||
||T1||/||T2|| : 7.4132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.951536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.198205
|
||
|
||
|
||
Printed all double excitations greater than 0.026737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3107 % / 0.6329 %
|
||
|
||
||T1||/||T2|| : 10.2462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.422376 |
|
||
| 2 2 | 1 1 | 27 | | 0.455369 |
|
||
| 3 3 | 1 1 | 34 | | 0.455369 |
|
||
| 6 6 | 1 1 | 55 | | 0.420869 |
|
||
| 7 7 | 1 1 | 62 | | 0.420869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.022451 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.022451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1972 % / 0.8259 %
|
||
|
||
||T1||/||T2|| : 9.8356
|
||
|
||
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 | 27 | | -0.524387 |
|
||
| 3 3 | 1 1 | 34 | | 0.524387 |
|
||
| 6 6 | 1 1 | 55 | | -0.467279 |
|
||
| 7 7 | 1 1 | 62 | | 0.467279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.028949 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1928781894 5.2484825178
|
||
2 0.9388590528 25.5476544054
|
||
3 0.9999158370 27.2090940188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.089412223108923
|
||
@@ 2 2 -198.343431359697831
|
||
@@ 2 3 -198.282374575502047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0766 %
|
||
|
||
Double Excitation Contribution : 5.9234 %
|
||
|
||
||T1||/||T2|| : 3.9852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.960266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.183566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193986
|
||
|
||
Printed all double excitations greater than 0.048676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1652 %
|
||
|
||
Double Excitation Contribution : 5.8348 %
|
||
|
||
||T1||/||T2|| : 4.0173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.235467 |
|
||
| 5 6 | 2 1 | 39 | | 0.931523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058086 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075911 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.084857 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.059608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5379 %
|
||
|
||
Double Excitation Contribution : 88.4621 %
|
||
|
||
||T1||/||T2|| : 0.3611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.241644 |
|
||
| 1 2 | 2 1 | 16 | | -0.111097 |
|
||
| 5 6 | 1 1 | 38 | | 0.173107 |
|
||
| 5 6 | 2 1 | 39 | | 0.072112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.205070 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.887181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.067935
|
||
|
||
Printed all double excitations greater than 0.188109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1445843923 3.9343414492
|
||
2 0.9081789558 24.7128064968
|
||
3 0.9465707233 25.7574996324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.137706020237232
|
||
@@ 2 2 -198.374111456755713
|
||
@@ 2 3 -198.335719689268160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1927 % / 1.1976 %
|
||
|
||
||T1||/||T2|| : 8.4216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.980828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.072536 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3231 % / 1.2132 %
|
||
|
||
||T1||/||T2|| : 8.0058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.449702 |
|
||
| 5 6 | 2 1 | 39 | | 0.869232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.033036 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034302 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.041715 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0105 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7861 % / 73.2035 %
|
||
|
||
||T1||/||T2|| : 0.5621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.335932 |
|
||
| 1 2 | 2 1 | 16 | | -0.216210 |
|
||
| 2 1 | 1 2 | 8 | | 0.115547 |
|
||
| 5 6 | 1 1 | 38 | | 0.209975 |
|
||
| 5 6 | 3 1 | 40 | | -0.098530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.098001
|
||
|
||
|
||
Printed all double excitations greater than 0.174344
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1928781894 5.2484825178
|
||
2 0.9388590528 25.5476544054
|
||
3 0.9999158370 27.2090940188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.089412223108923
|
||
@@ 3 2 -198.343431359697831
|
||
@@ 3 3 -198.282374575502047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0766 %
|
||
|
||
Double Excitation Contribution : 5.9234 %
|
||
|
||
||T1||/||T2|| : 3.9852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.960266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.183566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193986
|
||
|
||
Printed all double excitations greater than 0.048676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1652 %
|
||
|
||
Double Excitation Contribution : 5.8348 %
|
||
|
||
||T1||/||T2|| : 4.0173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.235467 |
|
||
| 5 7 | 2 1 | 42 | | 0.931523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058086 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.084857 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075911 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.059608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5379 %
|
||
|
||
Double Excitation Contribution : 88.4621 %
|
||
|
||
||T1||/||T2|| : 0.3611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.241644 |
|
||
| 1 3 | 2 1 | 19 | | -0.111097 |
|
||
| 5 7 | 1 1 | 41 | | 0.173107 |
|
||
| 5 7 | 2 1 | 42 | | 0.072112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.205070 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.887181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.067935
|
||
|
||
Printed all double excitations greater than 0.188109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1445843923 3.9343414492
|
||
2 0.9081789558 24.7128064968
|
||
3 0.9465707233 25.7574996324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.137706020237232
|
||
@@ 3 2 -198.374111456755713
|
||
@@ 3 3 -198.335719689268160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1927 % / 1.1976 %
|
||
|
||
||T1||/||T2|| : 8.4216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.980828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.072536 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3231 % / 1.2132 %
|
||
|
||
||T1||/||T2|| : 8.0058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.449702 |
|
||
| 5 7 | 2 1 | 42 | | 0.869232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.033036 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034302 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.041715 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0105 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7861 % / 73.2035 %
|
||
|
||
||T1||/||T2|| : 0.5621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.335932 |
|
||
| 1 3 | 2 1 | 19 | | -0.216210 |
|
||
| 3 1 | 1 2 | 8 | | 0.115547 |
|
||
| 5 7 | 1 1 | 41 | | 0.209975 |
|
||
| 5 7 | 3 1 | 43 | | -0.098530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.098001
|
||
|
||
|
||
Printed all double excitations greater than 0.174344
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5514011279 15.0043879453
|
||
2 1.0809969716 29.4154239240
|
||
3 1.0984998171 29.8917005773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.730889284613994
|
||
@@ 4 2 -198.201293440921120
|
||
@@ 4 3 -198.183790595437529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1137 %
|
||
|
||
Double Excitation Contribution : 99.8863 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.010491 |
|
||
| 3 2 | 1 1 | 7 | | -0.010491 |
|
||
| 6 7 | 1 1 | 31 | | 0.020189 |
|
||
| 7 6 | 1 1 | 24 | | 0.020189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.872819 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.451618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.006743
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.5860 %
|
||
|
||
Double Excitation Contribution : 61.4140 %
|
||
|
||
||T1||/||T2|| : 0.7927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.346086 |
|
||
| 3 2 | 1 1 | 7 | | -0.346086 |
|
||
| 6 7 | 1 1 | 31 | | -0.269629 |
|
||
| 7 6 | 1 1 | 24 | | -0.269629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.329818 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.665972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.124235
|
||
|
||
Printed all double excitations greater than 0.156734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5852 %
|
||
|
||
Double Excitation Contribution : 3.4148 %
|
||
|
||
||T1||/||T2|| : 5.3183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.516195 |
|
||
| 3 2 | 1 1 | 7 | | -0.516195 |
|
||
| 6 7 | 1 1 | 31 | | 0.464139 |
|
||
| 7 6 | 1 1 | 24 | | -0.464139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.056397 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.056397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196556
|
||
|
||
Printed all double excitations greater than 0.036958
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5374723222 14.6253658611
|
||
2 1.0127586625 27.5585650778
|
||
3 1.0607334291 28.8640248838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.744818090341340
|
||
@@ 4 2 -198.269531750002102
|
||
@@ 4 3 -198.221556983415553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1064 % / 99.4583 %
|
||
|
||
||T1||/||T2|| : 0.0661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.017310 |
|
||
| 3 2 | 1 1 | 7 | | 0.017310 |
|
||
| 6 7 | 1 1 | 31 | | 0.040816 |
|
||
| 7 6 | 1 1 | 24 | | -0.040816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.893225 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.403266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.013195
|
||
|
||
|
||
Printed all double excitations greater than 0.199564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.8133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1170 % / 83.0698 %
|
||
|
||
||T1||/||T2|| : 0.4496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.242272 |
|
||
| 3 2 | 1 1 | 7 | | 0.242272 |
|
||
| 6 7 | 1 1 | 31 | | -0.157434 |
|
||
| 7 6 | 1 1 | 24 | | 0.157434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.348869 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.804859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.082008
|
||
|
||
|
||
Printed all double excitations greater than 0.182414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1976 % / 0.8255 %
|
||
|
||
||T1||/||T2|| : 9.8358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.524363 |
|
||
| 3 2 | 1 1 | 7 | | -0.524363 |
|
||
| 6 7 | 1 1 | 31 | | -0.467305 |
|
||
| 7 6 | 1 1 | 24 | | -0.467305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.028917 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.028917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5876442368 15.9906131059
|
||
2 0.9805008971 26.6807866302
|
||
3 1.0343177831 28.1452185905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.694646175737148
|
||
@@ 5 2 -198.301789515386872
|
||
@@ 5 3 -198.247972629444490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3198 %
|
||
|
||
Double Excitation Contribution : 4.6802 %
|
||
|
||
||T1||/||T2|| : 4.5129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.196551 |
|
||
| 3 7 | 1 1 | 63 | | 0.196551 |
|
||
| 5 1 | 1 2 | 15 | | 0.918702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.120456 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.056169 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.056169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.195264
|
||
|
||
Printed all double excitations greater than 0.043268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7531 %
|
||
|
||
Double Excitation Contribution : 7.2469 %
|
||
|
||
||T1||/||T2|| : 3.5776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.675474 |
|
||
| 3 7 | 1 1 | 63 | | 0.675474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.080766 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.080766 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.061878 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061878 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.114677 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.114677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.192617
|
||
|
||
Printed all double excitations greater than 0.053840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.0641 %
|
||
|
||
Double Excitation Contribution : 51.9359 %
|
||
|
||
||T1||/||T2|| : 0.9620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.358415 |
|
||
| 3 7 | 1 1 | 63 | | 0.358415 |
|
||
| 5 1 | 1 1 | 1 | | -0.386126 |
|
||
| 5 1 | 2 2 | 16 | | -0.231439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.161635 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.458715 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.458715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.138657
|
||
|
||
Printed all double excitations greater than 0.144133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2910869069 7.9208776624
|
||
2 0.5995075909 16.3134313926
|
||
3 0.6018136693 16.3761829787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.991203505613100
|
||
@@ 5 2 -198.682782821627967
|
||
@@ 5 3 -198.680476743202348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1157 % / 0.4406 %
|
||
|
||
||T1||/||T2|| : 13.3705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.981274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003973 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009564 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011554 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008510 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005695 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004013 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003405 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008558 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003327 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | 0.003105 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006200 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013839 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004074 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004101 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004101 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.012797 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005888 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005162 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006069 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006069 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009282 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005325 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003288 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003288 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.010713 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009667 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005924 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003148 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008558 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007509 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004480 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004367 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003684 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005285 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006556 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003086 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003616 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004367 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003684 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003860 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005285 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006556 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003086 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003616 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003953 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006678 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | 0.003015 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005683 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003953 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006678 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004181 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005385 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003650 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004752 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003021 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003693 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005385 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003650 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004752 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003021 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003693 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003789 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003125 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003460 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003166 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005728 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004156 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005790 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003518 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004881 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003724 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004672 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004432 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003323 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003321 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007404 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009596 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004156 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005790 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003518 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004881 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003724 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004672 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004432 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003323 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003321 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007404 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009596 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003270 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003270 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007816 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003102 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003102 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004509 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004162 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009240 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003129 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004773 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003550 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005486 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003467 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005131 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005554 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004006 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003270 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003270 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003102 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007816 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003102 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004509 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004162 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009240 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003129 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004773 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003550 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005486 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003467 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005131 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005554 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.002983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1016 % / 99.1963 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.052069 |
|
||
| 3 7 | 1 1 | 63 | | 0.052069 |
|
||
| 6 2 | 1 1 | 29 | | 0.024149 |
|
||
| 7 3 | 1 1 | 36 | | -0.024149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.693908 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.693908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.016758
|
||
|
||
|
||
Printed all double excitations greater than 0.199297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0980 % / 98.9341 %
|
||
|
||
||T1||/||T2|| : 0.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.055433 |
|
||
| 3 7 | 1 1 | 63 | | -0.055433 |
|
||
| 5 1 | 1 1 | 1 | | -0.029257 |
|
||
| 5 1 | 1 2 | 15 | | -0.034209 |
|
||
| 6 2 | 1 1 | 29 | | 0.022647 |
|
||
| 7 3 | 1 1 | 36 | | 0.022647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692870 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.019677
|
||
|
||
|
||
Printed all double excitations greater than 0.199030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3233086698 8.7976764322
|
||
2 0.8594037598 23.3855658994
|
||
3 0.8770940297 23.8669426314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.958981742727900
|
||
@@ 6 2 -198.422886652721331
|
||
@@ 6 3 -198.405196382785419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9857 %
|
||
|
||
Double Excitation Contribution : 11.0143 %
|
||
|
||
||T1||/||T2|| : 2.8424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.934303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.279403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.188664
|
||
|
||
Printed all double excitations greater than 0.066376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7378 %
|
||
|
||
Double Excitation Contribution : 7.2622 %
|
||
|
||
||T1||/||T2|| : 3.5735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.949227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.111951 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.159987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.192601
|
||
|
||
Printed all double excitations greater than 0.053897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4230 %
|
||
|
||
Double Excitation Contribution : 89.5770 %
|
||
|
||
||T1||/||T2|| : 0.3411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.134697 |
|
||
| 5 2 | 1 1 | 15 | | 0.272726 |
|
||
| 5 2 | 2 1 | 16 | | -0.077300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.901689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.064569
|
||
|
||
Printed all double excitations greater than 0.189290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2948385065 8.0229638812
|
||
2 0.8048400032 21.9008105550
|
||
3 0.8367597805 22.7693918797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.987451905987797
|
||
@@ 6 2 -198.477450409307693
|
||
@@ 6 3 -198.445530631982962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1651 % / 1.9172 %
|
||
|
||
||T1||/||T2|| : 6.8573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.977920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.109102 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0598 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1133 % / 73.8269 %
|
||
|
||
||T1||/||T2|| : 0.5629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.194027 |
|
||
| 1 6 | 2 1 | 40 | | -0.241825 |
|
||
| 5 2 | 1 1 | 15 | | 0.350976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.820023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.098102
|
||
|
||
|
||
Printed all double excitations greater than 0.174287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4663 % / 2.2325 %
|
||
|
||
||T1||/||T2|| : 6.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.966362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.057387 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.097734 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.034060 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.043621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.197283
|
||
|
||
|
||
Printed all double excitations greater than 0.032856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3233086698 8.7976764322
|
||
2 0.8594037598 23.3855658994
|
||
3 0.8770940297 23.8669426314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.958981742727900
|
||
@@ 7 2 -198.422886652721331
|
||
@@ 7 3 -198.405196382785419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9857 %
|
||
|
||
Double Excitation Contribution : 11.0143 %
|
||
|
||
||T1||/||T2|| : 2.8424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.934303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.279403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.188664
|
||
|
||
Printed all double excitations greater than 0.066376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7378 %
|
||
|
||
Double Excitation Contribution : 7.2622 %
|
||
|
||
||T1||/||T2|| : 3.5735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.949227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.111951 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.159987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.192601
|
||
|
||
Printed all double excitations greater than 0.053897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4230 %
|
||
|
||
Double Excitation Contribution : 89.5770 %
|
||
|
||
||T1||/||T2|| : 0.3411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.134697 |
|
||
| 5 3 | 1 1 | 18 | | 0.272726 |
|
||
| 5 3 | 2 1 | 19 | | -0.077300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.901689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.064569
|
||
|
||
Printed all double excitations greater than 0.189290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2948385065 8.0229638812
|
||
2 0.8048400032 21.9008105550
|
||
3 0.8367597805 22.7693918797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.987451905987797
|
||
@@ 7 2 -198.477450409307693
|
||
@@ 7 3 -198.445530631982962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1651 % / 1.9172 %
|
||
|
||
||T1||/||T2|| : 6.8573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.977920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.109102 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0598 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1133 % / 73.8269 %
|
||
|
||
||T1||/||T2|| : 0.5629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.194027 |
|
||
| 1 7 | 2 1 | 43 | | -0.241825 |
|
||
| 5 3 | 1 1 | 18 | | 0.350976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.820023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.098102
|
||
|
||
|
||
Printed all double excitations greater than 0.174287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4663 % / 2.2325 %
|
||
|
||
||T1||/||T2|| : 6.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.966362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.057387 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.097734 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.034060 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.043621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.197283
|
||
|
||
|
||
Printed all double excitations greater than 0.032856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5965166588 16.2320439905
|
||
2 0.9804996763 26.6807534104
|
||
3 0.9822354639 26.7279865917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.685773753712112
|
||
@@ 8 2 -198.301790736188963
|
||
@@ 8 3 -198.300054948665178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1693 %
|
||
|
||
Double Excitation Contribution : 99.8307 %
|
||
|
||
||T1||/||T2|| : 0.0412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.025308 |
|
||
| 3 6 | 1 1 | 24 | | -0.025308 |
|
||
| 6 3 | 1 1 | 14 | | -0.012460 |
|
||
| 7 2 | 1 1 | 7 | | 0.012460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.696090 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.696090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.008230
|
||
|
||
Printed all double excitations greater than 0.199831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7529 %
|
||
|
||
Double Excitation Contribution : 7.2471 %
|
||
|
||
||T1||/||T2|| : 3.5775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.675475 |
|
||
| 3 6 | 1 1 | 24 | | 0.675471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080781 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080782 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.114682 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.114682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.192617
|
||
|
||
Printed all double excitations greater than 0.053841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7581 %
|
||
|
||
Double Excitation Contribution : 4.2419 %
|
||
|
||
||T1||/||T2|| : 4.7513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.685881 |
|
||
| 3 6 | 1 1 | 24 | | 0.685860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.083620 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.083622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195712
|
||
|
||
Printed all double excitations greater than 0.041192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5995074433 16.3134273771
|
||
2 0.9481198596 25.7996537780
|
||
3 0.9567690910 26.0350113352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.682782969193624
|
||
@@ 8 2 -198.334170552874696
|
||
@@ 8 3 -198.325521321530573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1015 % / 99.1965 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.052065 |
|
||
| 3 6 | 1 1 | 24 | | -0.052065 |
|
||
| 6 3 | 1 1 | 14 | | 0.024147 |
|
||
| 7 2 | 1 1 | 7 | | 0.024147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693909 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.693909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.016756
|
||
|
||
|
||
Printed all double excitations greater than 0.199297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.3728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2325 % / 52.3947 %
|
||
|
||
||T1||/||T2|| : 0.9488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.476668 |
|
||
| 3 6 | 1 1 | 24 | | 0.476668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.488892 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.488892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.137656
|
||
|
||
|
||
Printed all double excitations greater than 0.145089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3667 % / 0.9916 %
|
||
|
||
||T1||/||T2|| : 8.5220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.690532 |
|
||
| 3 6 | 1 1 | 24 | | 0.690532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.041439 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.041439 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.031241 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.031241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
|
||
Printed all double excitations greater than 0.023309
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2822904125219736
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3000955654982818
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2989643274187017
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2999473742380587
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3000327740825526
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3000071297108491
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3000082911535173
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3000087788469727
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3000078636526666
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3000081023639609
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3000079528034405
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3000080124812143
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3000080164520966
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.300008016452
|
||
Final 2-norm of the CC vector function: 2.66321537D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7569237582
|
||
|
||
Total RSTAR energy: -199.2822904125
|
||
|
||
Total CC3 energy: -199.3000080165
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.923542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3923129137 10.6753774258
|
||
2 0.4065996052 11.0641380779
|
||
3 0.8253595192 22.4591749895
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.907695102729889
|
||
@@ 1 2 -198.893408411207361
|
||
@@ 1 3 -198.474648497209785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1221 %
|
||
|
||
Double Excitation Contribution : 99.8779 %
|
||
|
||
||T1||/||T2|| : 0.0350
|
||
|
||
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 | 27 | | -0.009714 |
|
||
| 3 3 | 1 1 | 34 | | 0.009714 |
|
||
| 6 6 | 1 1 | 55 | | 0.020690 |
|
||
| 7 7 | 1 1 | 62 | | -0.020690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.629104 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.629104 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.268145 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.268145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.006989
|
||
|
||
Printed all double excitations greater than 0.199878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4012 %
|
||
|
||
Double Excitation Contribution : 99.5988 %
|
||
|
||
||T1||/||T2|| : 0.0635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.051272 |
|
||
| 6 6 | 1 1 | 55 | | 0.020883 |
|
||
| 7 7 | 1 1 | 62 | | 0.020883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612811 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612811 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.298516 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.298516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.012668
|
||
|
||
Printed all double excitations greater than 0.199598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.9734 %
|
||
|
||
Double Excitation Contribution : 64.0266 %
|
||
|
||
||T1||/||T2|| : 0.7496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.583764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.547746 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.338570 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.338570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
Printed all single excitations greater than 0.119956
|
||
|
||
Printed all double excitations greater than 0.160033
|
||
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= 0.825360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395384 10.758959
|
||
2 0.409410 11.140605
|
||
3 0.828457 22.543449
|
||
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= 0.828457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395293 10.756466
|
||
2 0.409324 11.138282
|
||
3 0.828361 22.540858
|
||
|
||
Converged root to diff. 0.000095 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.471646718954048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1239 %
|
||
|
||
Double Excitation Contribution : 99.8761 %
|
||
|
||
||T1||/||T2|| : 0.0352
|
||
|
||
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 | 27 | | -0.009820 |
|
||
| 3 3 | 1 1 | 34 | | 0.009820 |
|
||
| 6 6 | 1 1 | 55 | | 0.020850 |
|
||
| 7 7 | 1 1 | 62 | | -0.020850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.628120 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.628120 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.270167 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.270167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.007040
|
||
|
||
Printed all double excitations greater than 0.199876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4030 %
|
||
|
||
Double Excitation Contribution : 99.5970 %
|
||
|
||
||T1||/||T2|| : 0.0636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.051295 |
|
||
| 6 6 | 1 1 | 55 | | 0.021024 |
|
||
| 7 7 | 1 1 | 62 | | 0.021024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612100 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612100 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.299812 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.299812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.012697
|
||
|
||
Printed all double excitations greater than 0.199597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.8322 %
|
||
|
||
Double Excitation Contribution : 63.1678 %
|
||
|
||
||T1||/||T2|| : 0.7636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.590753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.550315 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.331046 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.331046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9333
|
||
|
||
Printed all single excitations greater than 0.121379
|
||
|
||
Printed all double excitations greater than 0.158956
|
||
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= 0.409324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406912 11.072651
|
||
2 0.420048 11.430080
|
||
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= 0.420048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406638 11.065182
|
||
2 0.419796 11.423228
|
||
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= 0.419796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406644 11.065351
|
||
2 0.419802 11.423385
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.880206328328171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1302 %
|
||
|
||
Double Excitation Contribution : 99.8698 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
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 | 27 | | -0.010209 |
|
||
| 3 3 | 1 1 | 34 | | 0.010209 |
|
||
| 6 6 | 1 1 | 55 | | 0.021401 |
|
||
| 7 7 | 1 1 | 62 | | -0.021401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.624790 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.624790 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.276917 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.276917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.007216
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4114 %
|
||
|
||
Double Excitation Contribution : 99.5886 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.051522 |
|
||
| 6 6 | 1 1 | 55 | | 0.021540 |
|
||
| 7 7 | 1 1 | 62 | | 0.021540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.609611 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.609611 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.304308 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.304308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.012828
|
||
|
||
Printed all double excitations greater than 0.199588
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406979 11.074457
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406971 11.074234
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.893037392106720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1304 %
|
||
|
||
Double Excitation Contribution : 99.8696 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
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 | 27 | | -0.010213 |
|
||
| 3 3 | 1 1 | 34 | | 0.010213 |
|
||
| 6 6 | 1 1 | 55 | | 0.021422 |
|
||
| 7 7 | 1 1 | 62 | | -0.021422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.624706 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.624706 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.277072 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.277072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.007221
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.060732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8963991882 24.3922627163
|
||
2 1.0025770220 27.2815085460
|
||
3 1.0593263109 28.8257352504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.403608828227220
|
||
@@ 1 2 -198.297430994443232
|
||
@@ 1 3 -198.240681705522405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2794 % / 2.0722 %
|
||
|
||
||T1||/||T2|| : 6.4439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.951132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
|
||
Printed all double excitations greater than 0.030670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3826 % / 0.9115 %
|
||
|
||
||T1||/||T2|| : 8.7338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.432834 |
|
||
| 2 2 | 1 1 | 27 | | 0.456914 |
|
||
| 3 3 | 1 1 | 34 | | 0.456914 |
|
||
| 6 6 | 1 1 | 55 | | 0.413711 |
|
||
| 7 7 | 1 1 | 62 | | 0.413711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026812 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026812 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028445 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.2231 %
|
||
|
||
||T1||/||T2|| : 8.1408
|
||
|
||
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 | 27 | | -0.533380 |
|
||
| 3 3 | 1 1 | 34 | | 0.533380 |
|
||
| 6 6 | 1 1 | 55 | | -0.454452 |
|
||
| 7 7 | 1 1 | 62 | | 0.454452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.029722 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.029722 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.039342 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.039342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024384
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.059326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.896400 24.392272
|
||
2 1.002576 27.281482
|
||
3 1.059325 28.825693
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.240683258835787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2794 % / 2.0722 %
|
||
|
||
||T1||/||T2|| : 6.4439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.951132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
|
||
Printed all double excitations greater than 0.030670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3826 % / 0.9115 %
|
||
|
||
||T1||/||T2|| : 8.7338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.432835 |
|
||
| 2 2 | 1 1 | 27 | | 0.456913 |
|
||
| 3 3 | 1 1 | 34 | | 0.456913 |
|
||
| 6 6 | 1 1 | 55 | | 0.413711 |
|
||
| 7 7 | 1 1 | 62 | | 0.413711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026812 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026812 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028445 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.2231 %
|
||
|
||
||T1||/||T2|| : 8.1408
|
||
|
||
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 | 27 | | -0.533380 |
|
||
| 3 3 | 1 1 | 34 | | 0.533380 |
|
||
| 6 6 | 1 1 | 55 | | -0.454452 |
|
||
| 7 7 | 1 1 | 62 | | 0.454452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.029722 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.029722 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.039342 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.039342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024384
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.002576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.896540 24.396095
|
||
2 1.002595 27.281990
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.297413313938449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2784 % / 2.0643 %
|
||
|
||
||T1||/||T2|| : 6.4565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.951106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.197643
|
||
|
||
|
||
Printed all double excitations greater than 0.030612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3815 % / 0.9062 %
|
||
|
||
||T1||/||T2|| : 8.7555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.432465 |
|
||
| 2 2 | 1 1 | 27 | | 0.456961 |
|
||
| 3 3 | 1 1 | 34 | | 0.456961 |
|
||
| 6 6 | 1 1 | 55 | | 0.413838 |
|
||
| 7 7 | 1 1 | 62 | | 0.413838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026682 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026682 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028341 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022695
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.896540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.896783 24.402715
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.896783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.896783 24.402714
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.403224761038075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2763 % / 2.0506 %
|
||
|
||
||T1||/||T2|| : 6.4789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.951061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.999916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1888788141 5.1396539800
|
||
2 0.8496677694 23.1206361245
|
||
3 0.9356362043 25.4599562354
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.111129202336372
|
||
@@ 2 2 -198.450340247031704
|
||
@@ 2 3 -198.364371812172863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9654 %
|
||
|
||
Double Excitation Contribution : 8.0346 %
|
||
|
||
||T1||/||T2|| : 3.3832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.949256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.226327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.191797
|
||
|
||
Printed all double excitations greater than 0.056691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8362 %
|
||
|
||
Double Excitation Contribution : 95.1638 %
|
||
|
||
||T1||/||T2|| : 0.2254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.075025 |
|
||
| 5 6 | 1 1 | 38 | | 0.189646 |
|
||
| 5 6 | 2 1 | 39 | | -0.047203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.209338 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.043983
|
||
|
||
Printed all double excitations greater than 0.195104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2005 %
|
||
|
||
Double Excitation Contribution : 7.7995 %
|
||
|
||
||T1||/||T2|| : 3.4382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.212807 |
|
||
| 5 6 | 2 1 | 39 | | 0.924326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.080213 |
|
||
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.057425 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057086 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.120721 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.068823 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.070080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.192042
|
||
|
||
Printed all double excitations greater than 0.055855
|
||
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= 0.935636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189018 5.143431
|
||
2 0.851658 23.174780
|
||
3 0.935690 25.461408
|
||
|
||
Converged root to diff. -0.000053 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.364318448696849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9985 %
|
||
|
||
Double Excitation Contribution : 8.0015 %
|
||
|
||
||T1||/||T2|| : 3.3908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.949436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.225709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.191832
|
||
|
||
Printed all double excitations greater than 0.056574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8524 %
|
||
|
||
Double Excitation Contribution : 95.1476 %
|
||
|
||
||T1||/||T2|| : 0.2258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.075507 |
|
||
| 5 6 | 1 1 | 38 | | 0.189251 |
|
||
| 5 6 | 2 1 | 39 | | -0.049264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.209879 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.044056
|
||
|
||
Printed all double excitations greater than 0.195087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2502 %
|
||
|
||
Double Excitation Contribution : 7.7498 %
|
||
|
||
||T1||/||T2|| : 3.4501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.212777 |
|
||
| 5 6 | 2 1 | 39 | | 0.924620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.079743 |
|
||
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.057340 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056729 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.120352 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.068550 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.069588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.192094
|
||
|
||
Printed all double excitations greater than 0.055677
|
||
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= 0.851658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189195 5.148268
|
||
2 0.854164 23.242985
|
||
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= 0.854164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189191 5.148145
|
||
2 0.854089 23.240955
|
||
|
||
Converged root to diff. 0.000075 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.445918616866749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0390 %
|
||
|
||
Double Excitation Contribution : 7.9610 %
|
||
|
||
||T1||/||T2|| : 3.4002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.949657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.224957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.191874
|
||
|
||
Printed all double excitations greater than 0.056431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8748 %
|
||
|
||
Double Excitation Contribution : 95.1252 %
|
||
|
||
||T1||/||T2|| : 0.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.076108 |
|
||
| 5 6 | 1 1 | 38 | | 0.188735 |
|
||
| 5 6 | 2 1 | 39 | | -0.051947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.210607 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.044158
|
||
|
||
Printed all double excitations greater than 0.195064
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.189191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190471 5.182972
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190469 5.182919
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.109539256748860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3092 %
|
||
|
||
Double Excitation Contribution : 7.6908 %
|
||
|
||
||T1||/||T2|| : 3.4645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.951126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.219865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.192155
|
||
|
||
Printed all double excitations greater than 0.055464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1430756271 3.8932858612
|
||
2 0.7975263685 21.7017964301
|
||
3 0.9046543938 24.6168982866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.156932389313084
|
||
@@ 2 2 -198.502481647978925
|
||
@@ 2 3 -198.395353622663180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2133 % / 1.5881 %
|
||
|
||
||T1||/||T2|| : 7.3833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.978557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089682 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198190
|
||
|
||
|
||
Printed all double excitations greater than 0.026843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3055 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0865 % / 86.6079 %
|
||
|
||
||T1||/||T2|| : 0.3390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.139231 |
|
||
| 1 2 | 4 1 | 18 | | -0.082950 |
|
||
| 5 6 | 1 1 | 38 | | 0.254813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.892834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
|
||
Printed all single excitations greater than 0.064204
|
||
|
||
|
||
Printed all double excitations greater than 0.189414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4213 % / 1.7753 %
|
||
|
||
||T1||/||T2|| : 6.6727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.437761 |
|
||
| 5 6 | 2 1 | 39 | | 0.871687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030023 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.048341 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.033459 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037838 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045362 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197791
|
||
|
||
|
||
Printed all double excitations greater than 0.029642
|
||
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= 0.904654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143147 3.895220
|
||
2 0.798845 21.737676
|
||
3 0.904679 24.617581
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.395328542904736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 1.5840 %
|
||
|
||
||T1||/||T2|| : 7.3923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.978585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089511 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198195
|
||
|
||
|
||
Printed all double excitations greater than 0.026811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0878 % / 86.5912 %
|
||
|
||
||T1||/||T2|| : 0.3392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.139866 |
|
||
| 1 2 | 4 1 | 18 | | -0.083021 |
|
||
| 5 6 | 1 1 | 38 | | 0.254569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.892571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
|
||
Printed all single excitations greater than 0.064253
|
||
|
||
|
||
Printed all double excitations greater than 0.189398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4196 % / 1.7686 %
|
||
|
||
||T1||/||T2|| : 6.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.437744 |
|
||
| 5 6 | 2 1 | 39 | | 0.871772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.029937 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.048148 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.033403 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037731 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045224 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.197800
|
||
|
||
|
||
Printed all double excitations greater than 0.029585
|
||
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= 0.798845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143322 3.899986
|
||
2 0.802045 21.824752
|
||
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= 0.802045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143320 3.899930
|
||
2 0.801951 21.822187
|
||
|
||
Converged root to diff. 0.000094 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.498057391956337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2126 % / 1.5739 %
|
||
|
||
||T1||/||T2|| : 7.4145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.978655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089115 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198205
|
||
|
||
|
||
Printed all double excitations greater than 0.026732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3584 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0911 % / 86.5505 %
|
||
|
||
||T1||/||T2|| : 0.3399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.141390 |
|
||
| 1 2 | 4 1 | 18 | | -0.083169 |
|
||
| 5 6 | 1 1 | 38 | | 0.253902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.891952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
|
||
Printed all single excitations greater than 0.064369
|
||
|
||
|
||
Printed all double excitations greater than 0.189359
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144329 3.927405
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144329 3.927403
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.155678589374020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2101 % / 1.5224 %
|
||
|
||
||T1||/||T2|| : 7.5312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.979010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.087041 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198260
|
||
|
||
|
||
Printed all double excitations greater than 0.026325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.999916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1888788141 5.1396539800
|
||
2 0.8496677694 23.1206361245
|
||
3 0.9356362043 25.4599562354
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.111129202336372
|
||
@@ 3 2 -198.450340247031704
|
||
@@ 3 3 -198.364371812172863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9654 %
|
||
|
||
Double Excitation Contribution : 8.0346 %
|
||
|
||
||T1||/||T2|| : 3.3832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.949256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.226327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.191797
|
||
|
||
Printed all double excitations greater than 0.056691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8362 %
|
||
|
||
Double Excitation Contribution : 95.1638 %
|
||
|
||
||T1||/||T2|| : 0.2254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.075025 |
|
||
| 5 7 | 1 1 | 41 | | 0.189646 |
|
||
| 5 7 | 2 1 | 42 | | -0.047203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.209338 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.043983
|
||
|
||
Printed all double excitations greater than 0.195104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2005 %
|
||
|
||
Double Excitation Contribution : 7.7995 %
|
||
|
||
||T1||/||T2|| : 3.4382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.212807 |
|
||
| 5 7 | 2 1 | 42 | | 0.924326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057086 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.080213 |
|
||
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.057425 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.120721 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.070080 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.068823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.192042
|
||
|
||
Printed all double excitations greater than 0.055855
|
||
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= 0.935636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189018 5.143431
|
||
2 0.851658 23.174780
|
||
3 0.935690 25.461408
|
||
|
||
Converged root to diff. -0.000053 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.364318448696849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9985 %
|
||
|
||
Double Excitation Contribution : 8.0015 %
|
||
|
||
||T1||/||T2|| : 3.3908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.949436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.225709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.191832
|
||
|
||
Printed all double excitations greater than 0.056574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8524 %
|
||
|
||
Double Excitation Contribution : 95.1476 %
|
||
|
||
||T1||/||T2|| : 0.2258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.075507 |
|
||
| 5 7 | 1 1 | 41 | | 0.189251 |
|
||
| 5 7 | 2 1 | 42 | | -0.049264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.209879 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.044056
|
||
|
||
Printed all double excitations greater than 0.195087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2502 %
|
||
|
||
Double Excitation Contribution : 7.7498 %
|
||
|
||
||T1||/||T2|| : 3.4501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.212777 |
|
||
| 5 7 | 2 1 | 42 | | 0.924620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056729 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.079743 |
|
||
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.057340 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.120352 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.069588 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.068550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.192094
|
||
|
||
Printed all double excitations greater than 0.055677
|
||
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= 0.851658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189195 5.148268
|
||
2 0.854164 23.242985
|
||
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= 0.854164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189191 5.148145
|
||
2 0.854089 23.240955
|
||
|
||
Converged root to diff. 0.000075 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.445918616866749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0390 %
|
||
|
||
Double Excitation Contribution : 7.9610 %
|
||
|
||
||T1||/||T2|| : 3.4002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.949657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.224957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.191874
|
||
|
||
Printed all double excitations greater than 0.056431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8748 %
|
||
|
||
Double Excitation Contribution : 95.1252 %
|
||
|
||
||T1||/||T2|| : 0.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.076108 |
|
||
| 5 7 | 1 1 | 41 | | 0.188735 |
|
||
| 5 7 | 2 1 | 42 | | -0.051947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.210607 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.044158
|
||
|
||
Printed all double excitations greater than 0.195064
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.189191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190471 5.182972
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190469 5.182919
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.109539256748860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3092 %
|
||
|
||
Double Excitation Contribution : 7.6908 %
|
||
|
||
||T1||/||T2|| : 3.4645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.951126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.219865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.192155
|
||
|
||
Printed all double excitations greater than 0.055464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1430756271 3.8932858612
|
||
2 0.7975263685 21.7017964301
|
||
3 0.9046543938 24.6168982866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.156932389313084
|
||
@@ 3 2 -198.502481647978925
|
||
@@ 3 3 -198.395353622663180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2133 % / 1.5881 %
|
||
|
||
||T1||/||T2|| : 7.3833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.978557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089682 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198190
|
||
|
||
|
||
Printed all double excitations greater than 0.026843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3055 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0865 % / 86.6079 %
|
||
|
||
||T1||/||T2|| : 0.3390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.139231 |
|
||
| 1 3 | 4 1 | 21 | | -0.082950 |
|
||
| 5 7 | 1 1 | 41 | | 0.254813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.892834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
|
||
Printed all single excitations greater than 0.064204
|
||
|
||
|
||
Printed all double excitations greater than 0.189414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4213 % / 1.7753 %
|
||
|
||
||T1||/||T2|| : 6.6727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.437761 |
|
||
| 5 7 | 2 1 | 42 | | 0.871687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.048341 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030023 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.033459 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037838 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045362 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197791
|
||
|
||
|
||
Printed all double excitations greater than 0.029642
|
||
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= 0.904654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143147 3.895220
|
||
2 0.798845 21.737676
|
||
3 0.904679 24.617581
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.395328542904736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 1.5840 %
|
||
|
||
||T1||/||T2|| : 7.3923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.978585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089511 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198195
|
||
|
||
|
||
Printed all double excitations greater than 0.026811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0878 % / 86.5912 %
|
||
|
||
||T1||/||T2|| : 0.3392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.139866 |
|
||
| 1 3 | 4 1 | 21 | | -0.083021 |
|
||
| 5 7 | 1 1 | 41 | | 0.254569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.892571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
|
||
Printed all single excitations greater than 0.064253
|
||
|
||
|
||
Printed all double excitations greater than 0.189398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4196 % / 1.7686 %
|
||
|
||
||T1||/||T2|| : 6.6858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.437744 |
|
||
| 5 7 | 2 1 | 42 | | 0.871772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.048148 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.029937 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.033403 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037731 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045224 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.197800
|
||
|
||
|
||
Printed all double excitations greater than 0.029585
|
||
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= 0.798845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143322 3.899986
|
||
2 0.802045 21.824752
|
||
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= 0.802045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143320 3.899930
|
||
2 0.801951 21.822187
|
||
|
||
Converged root to diff. 0.000094 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.498057391956337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2126 % / 1.5739 %
|
||
|
||
||T1||/||T2|| : 7.4145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.978655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089115 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198205
|
||
|
||
|
||
Printed all double excitations greater than 0.026732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3584 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0911 % / 86.5505 %
|
||
|
||
||T1||/||T2|| : 0.3399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.141390 |
|
||
| 1 3 | 4 1 | 21 | | -0.083169 |
|
||
| 5 7 | 1 1 | 41 | | 0.253902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.891952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
|
||
Printed all single excitations greater than 0.064369
|
||
|
||
|
||
Printed all double excitations greater than 0.189359
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144329 3.927405
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144329 3.927403
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.155678589374020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2101 % / 1.5224 %
|
||
|
||
||T1||/||T2|| : 7.5312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.979010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.087041 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198260
|
||
|
||
|
||
Printed all double excitations greater than 0.026325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.098500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3864290644 10.5152697406
|
||
2 0.8397952182 22.8519903398
|
||
3 1.0972264956 29.8570517369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.913578952078694
|
||
@@ 4 2 -198.460212798264507
|
||
@@ 4 3 -198.202781520861066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0614 %
|
||
|
||
Double Excitation Contribution : 99.9386 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.006832 |
|
||
| 3 2 | 1 1 | 7 | | -0.006832 |
|
||
| 6 7 | 1 1 | 31 | | 0.014653 |
|
||
| 7 6 | 1 1 | 24 | | 0.014653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.906823 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.379360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.004955
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3493 %
|
||
|
||
Double Excitation Contribution : 99.6507 %
|
||
|
||
||T1||/||T2|| : 0.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.037407 |
|
||
| 3 2 | 1 1 | 7 | | -0.037407 |
|
||
| 6 7 | 1 1 | 31 | | -0.016437 |
|
||
| 7 6 | 1 1 | 24 | | -0.016437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.375000 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.902106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.011821
|
||
|
||
Printed all double excitations greater than 0.199650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4413 %
|
||
|
||
Double Excitation Contribution : 6.5587 %
|
||
|
||
||T1||/||T2|| : 3.7745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.525257 |
|
||
| 3 2 | 1 1 | 7 | | -0.525257 |
|
||
| 6 7 | 1 1 | 31 | | 0.436245 |
|
||
| 7 6 | 1 1 | 24 | | -0.436245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.074121 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.074121 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.062868 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.062868 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.079070 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.079070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.193330
|
||
|
||
Printed all double excitations greater than 0.051220
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.097226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386474 10.516492
|
||
2 0.839884 22.854417
|
||
3 1.097227 29.857059
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.202781246837901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0614 %
|
||
|
||
Double Excitation Contribution : 99.9386 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.006832 |
|
||
| 3 2 | 1 1 | 7 | | -0.006832 |
|
||
| 6 7 | 1 1 | 31 | | 0.014652 |
|
||
| 7 6 | 1 1 | 24 | | 0.014652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.906804 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.379408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.004954
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3495 %
|
||
|
||
Double Excitation Contribution : 99.6505 %
|
||
|
||
||T1||/||T2|| : 0.0592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.037414 |
|
||
| 3 2 | 1 1 | 7 | | -0.037414 |
|
||
| 6 7 | 1 1 | 31 | | -0.016437 |
|
||
| 7 6 | 1 1 | 24 | | -0.016437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.375043 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.902082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.011823
|
||
|
||
Printed all double excitations greater than 0.199650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4413 %
|
||
|
||
Double Excitation Contribution : 6.5587 %
|
||
|
||
||T1||/||T2|| : 3.7745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.525257 |
|
||
| 3 2 | 1 1 | 7 | | -0.525257 |
|
||
| 6 7 | 1 1 | 31 | | 0.436245 |
|
||
| 7 6 | 1 1 | 24 | | -0.436245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.074121 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.074121 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.062868 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.062868 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.079070 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.079070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.193330
|
||
|
||
Printed all double excitations greater than 0.051220
|
||
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= 0.839884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394939 10.746839
|
||
2 0.856417 23.304287
|
||
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= 0.856417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394429 10.732958
|
||
2 0.855436 23.277591
|
||
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= 0.855436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394459 10.733785
|
||
2 0.855494 23.279184
|
||
|
||
Converged root to diff. -0.000059 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.444513703419290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0637 %
|
||
|
||
Double Excitation Contribution : 99.9363 %
|
||
|
||
||T1||/||T2|| : 0.0252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.007044 |
|
||
| 3 2 | 1 1 | 7 | | -0.007044 |
|
||
| 6 7 | 1 1 | 31 | | 0.014946 |
|
||
| 7 6 | 1 1 | 24 | | 0.014946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.903169 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.387428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.005048
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4146 %
|
||
|
||
Double Excitation Contribution : 99.5854 %
|
||
|
||
||T1||/||T2|| : 0.0645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.040553 |
|
||
| 3 2 | 1 1 | 7 | | -0.040553 |
|
||
| 6 7 | 1 1 | 31 | | -0.018670 |
|
||
| 7 6 | 1 1 | 24 | | -0.018670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.381671 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.897618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.012878
|
||
|
||
Printed all double excitations greater than 0.199585
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.394459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407284 11.082761
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406962 11.073990
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406970 11.074211
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.893038230476350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0674 %
|
||
|
||
Double Excitation Contribution : 99.9326 %
|
||
|
||
||T1||/||T2|| : 0.0260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.007347 |
|
||
| 3 2 | 1 1 | 7 | | -0.007347 |
|
||
| 6 7 | 1 1 | 31 | | 0.015394 |
|
||
| 7 6 | 1 1 | 24 | | 0.015394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.898090 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.398358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.005190
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.060733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3653379820 9.9413521946
|
||
2 0.7690456900 20.9267977468
|
||
3 1.0593263105 28.8257352395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.934670034454626
|
||
@@ 4 2 -198.530962326409167
|
||
@@ 4 3 -198.240681705922270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1020 % / 99.6696 %
|
||
|
||
||T1||/||T2|| : 0.0478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.010944 |
|
||
| 3 2 | 1 1 | 7 | | 0.010944 |
|
||
| 6 7 | 1 1 | 31 | | 0.028928 |
|
||
| 7 6 | 1 1 | 24 | | -0.028928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.934156 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.301154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.009557
|
||
|
||
|
||
Printed all double excitations greater than 0.199772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1062 % / 98.9845 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.061884 |
|
||
| 3 2 | 1 1 | 7 | | 0.061884 |
|
||
| 6 7 | 1 1 | 31 | | -0.021025 |
|
||
| 7 6 | 1 1 | 24 | | 0.021025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.296717 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.928172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.019071
|
||
|
||
|
||
Printed all double excitations greater than 0.199089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.2231 %
|
||
|
||
||T1||/||T2|| : 8.1408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.533380 |
|
||
| 3 2 | 1 1 | 7 | | -0.533380 |
|
||
| 6 7 | 1 1 | 31 | | -0.454452 |
|
||
| 7 6 | 1 1 | 24 | | -0.454452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.029722 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.029722 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.039342 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.039342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024384
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.059326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365393 9.942861
|
||
2 0.769139 20.929350
|
||
3 1.059325 28.825693
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.240683260665293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1020 % / 99.6696 %
|
||
|
||
||T1||/||T2|| : 0.0478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.010947 |
|
||
| 3 2 | 1 1 | 7 | | 0.010947 |
|
||
| 6 7 | 1 1 | 31 | | 0.028928 |
|
||
| 7 6 | 1 1 | 24 | | -0.028928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.934132 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.301227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.009557
|
||
|
||
|
||
Printed all double excitations greater than 0.199772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1063 % / 98.9842 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.061892 |
|
||
| 3 2 | 1 1 | 7 | | 0.061892 |
|
||
| 6 7 | 1 1 | 31 | | -0.021035 |
|
||
| 7 6 | 1 1 | 24 | | 0.021035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.296786 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.928144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.019074
|
||
|
||
|
||
Printed all double excitations greater than 0.199088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.2231 %
|
||
|
||
||T1||/||T2|| : 8.1408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.533380 |
|
||
| 3 2 | 1 1 | 7 | | -0.533380 |
|
||
| 6 7 | 1 1 | 31 | | -0.454452 |
|
||
| 7 6 | 1 1 | 24 | | -0.454452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.029722 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.029722 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.039342 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.039342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024384
|
||
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= 0.769139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375920 10.229305
|
||
2 0.786889 21.412338
|
||
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= 0.786889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375325 10.213117
|
||
2 0.785893 21.385244
|
||
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= 0.785893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375359 10.214025
|
||
2 0.785949 21.386766
|
||
|
||
Converged root to diff. -0.000056 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.514058798735164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1017 % / 99.6590 %
|
||
|
||
||T1||/||T2|| : 0.0490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.011360 |
|
||
| 3 2 | 1 1 | 7 | | 0.011360 |
|
||
| 6 7 | 1 1 | 31 | | 0.029689 |
|
||
| 7 6 | 1 1 | 24 | | -0.029689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.929567 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.313950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.009784
|
||
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 98.8283 %
|
||
|
||
||T1||/||T2|| : 0.1038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.066654 |
|
||
| 3 2 | 1 1 | 7 | | 0.066654 |
|
||
| 6 7 | 1 1 | 31 | | -0.024574 |
|
||
| 7 6 | 1 1 | 24 | | 0.024574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.307857 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.922374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.020650
|
||
|
||
|
||
Printed all double excitations greater than 0.198931
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.387821 10.553139
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.387821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.387477 10.543796
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.387477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.387487 10.544054
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.912521154790824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1014 % / 99.6461 %
|
||
|
||
||T1||/||T2|| : 0.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.011851 |
|
||
| 3 2 | 1 1 | 7 | | 0.011851 |
|
||
| 6 7 | 1 1 | 31 | | 0.030583 |
|
||
| 7 6 | 1 1 | 24 | | -0.030583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.924424 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.327684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.010051
|
||
|
||
|
||
Printed all double excitations greater than 0.199747
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.034318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5731342292 15.5957757134
|
||
2 0.7760271511 21.1167729650
|
||
3 0.8338351641 22.6898090185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.726873787299041
|
||
@@ 5 2 -198.523980865388495
|
||
@@ 5 3 -198.466172852337536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0496 %
|
||
|
||
Double Excitation Contribution : 5.9504 %
|
||
|
||
||T1||/||T2|| : 3.9756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.923566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129720 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.086067 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.086067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9405
|
||
|
||
Printed all single excitations greater than 0.193958
|
||
|
||
Printed all double excitations greater than 0.048787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3923 %
|
||
|
||
Double Excitation Contribution : 99.6077 %
|
||
|
||
||T1||/||T2|| : 0.0628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.039569 |
|
||
| 3 7 | 1 1 | 63 | | -0.039569 |
|
||
| 6 2 | 1 1 | 29 | | 0.017796 |
|
||
| 7 3 | 1 1 | 36 | | -0.017796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.689490 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.689490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.012527
|
||
|
||
Printed all double excitations greater than 0.199607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2026 %
|
||
|
||
Double Excitation Contribution : 94.7974 %
|
||
|
||
||T1||/||T2|| : 0.2343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.195849 |
|
||
| 5 1 | 1 2 | 15 | | -0.099639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.660387 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.660387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.045619
|
||
|
||
Printed all double excitations greater than 0.194728
|
||
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= 0.833835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574730 15.639200
|
||
2 0.790003 21.497075
|
||
3 0.845888 23.017785
|
||
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= 0.845888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574640 15.636753
|
||
2 0.789215 21.475644
|
||
3 0.845209 22.999300
|
||
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= 0.845209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574645 15.636883
|
||
2 0.789260 21.476858
|
||
3 0.845247 23.000347
|
||
|
||
Converged root to diff. -0.000038 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.454760786949379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1350 %
|
||
|
||
Double Excitation Contribution : 5.8650 %
|
||
|
||
||T1||/||T2|| : 4.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.923254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129884 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.083503 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.083503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.194046
|
||
|
||
Printed all double excitations greater than 0.048436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4669 %
|
||
|
||
Double Excitation Contribution : 99.5331 %
|
||
|
||
||T1||/||T2|| : 0.0685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.043587 |
|
||
| 3 7 | 1 1 | 63 | | -0.043587 |
|
||
| 6 2 | 1 1 | 29 | | 0.018799 |
|
||
| 7 3 | 1 1 | 36 | | -0.018799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.688481 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.688481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.013666
|
||
|
||
Printed all double excitations greater than 0.199533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3671 %
|
||
|
||
Double Excitation Contribution : 94.6329 %
|
||
|
||
||T1||/||T2|| : 0.2381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.200898 |
|
||
| 5 1 | 1 2 | 15 | | -0.094775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.659069 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.659069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.046334
|
||
|
||
Printed all double excitations greater than 0.194559
|
||
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= 0.789260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575056 15.648057
|
||
2 0.792864 21.574935
|
||
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= 0.792864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575028 15.647310
|
||
2 0.792636 21.568731
|
||
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= 0.792636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575030 15.647352
|
||
2 0.792651 21.569125
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.507357228768882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1560 %
|
||
|
||
Double Excitation Contribution : 5.8440 %
|
||
|
||
||T1||/||T2|| : 4.0139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.923172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129909 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.082872 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.082872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
Printed all single excitations greater than 0.194068
|
||
|
||
Printed all double excitations greater than 0.048349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4881 %
|
||
|
||
Double Excitation Contribution : 99.5119 %
|
||
|
||
||T1||/||T2|| : 0.0700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.044661 |
|
||
| 3 7 | 1 1 | 63 | | -0.044661 |
|
||
| 6 2 | 1 1 | 29 | | 0.019081 |
|
||
| 7 3 | 1 1 | 36 | | -0.019081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.688205 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.688205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.013973
|
||
|
||
Printed all double excitations greater than 0.199511
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576487 15.687016
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.576487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576479 15.686781
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.723529407145151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2327 %
|
||
|
||
Double Excitation Contribution : 5.7673 %
|
||
|
||
||T1||/||T2|| : 4.0422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.922852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129964 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.080602 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.080602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
Printed all single excitations greater than 0.194147
|
||
|
||
Printed all double excitations greater than 0.048030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.601814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2944257769 8.0117329354
|
||
2 0.4627176347 12.5911873396
|
||
3 0.4655112027 12.6672041909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.005582239594645
|
||
@@ 5 2 -198.837290381714155
|
||
@@ 5 3 -198.834496813743755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.4997 %
|
||
|
||
||T1||/||T2|| : 12.6310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.981233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004032 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010279 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012445 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008845 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005885 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004190 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003478 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008934 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003520 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006939 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014484 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004450 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004102 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004102 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014503 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006306 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005280 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006565 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006565 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009895 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005638 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003473 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003473 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011330 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009923 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006131 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003251 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008934 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008003 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004733 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004767 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003933 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005729 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007085 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003304 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003821 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004767 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003933 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004049 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005729 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007085 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003304 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003821 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006865 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006865 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004361 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005419 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003808 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004805 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003587 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005419 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003808 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004805 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003587 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003821 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003427 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005834 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004390 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005973 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003558 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004883 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004582 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004565 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003422 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003372 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007930 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010171 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004390 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005973 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003558 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004883 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004582 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004565 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003422 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003372 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007930 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010171 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003329 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003329 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008693 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003161 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003161 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004807 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004321 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010301 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005162 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003626 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010384 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004508 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005529 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005846 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004147 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003329 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003329 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003161 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008693 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003161 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004807 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004321 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010301 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005162 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003626 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010384 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004508 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005529 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005846 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.003157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0975 % / 99.5384 %
|
||
|
||
||T1||/||T2|| : 0.0605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.035228 |
|
||
| 3 7 | 1 1 | 63 | | 0.035228 |
|
||
| 6 2 | 1 1 | 29 | | 0.019776 |
|
||
| 7 3 | 1 1 | 36 | | -0.019776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694223 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.012068
|
||
|
||
|
||
Printed all double excitations greater than 0.199636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0942 % / 99.1561 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.036176 |
|
||
| 3 7 | 1 1 | 63 | | -0.036176 |
|
||
| 5 1 | 1 1 | 1 | | -0.018049 |
|
||
| 5 1 | 1 2 | 15 | | -0.057600 |
|
||
| 6 2 | 1 1 | 29 | | 0.019466 |
|
||
| 7 3 | 1 1 | 36 | | 0.019466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692802 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.017316
|
||
|
||
|
||
Printed all double excitations greater than 0.199249
|
||
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= 0.465511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294625 8.017154
|
||
2 0.465664 12.671372
|
||
3 0.468441 12.746917
|
||
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= 0.468441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294622 8.017066
|
||
2 0.465603 12.669699
|
||
3 0.468380 12.745255
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.831628489078497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 0.4980 %
|
||
|
||
||T1||/||T2|| : 12.6507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.981239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004031 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010262 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012423 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008841 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005882 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004186 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003477 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008927 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003516 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006924 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014473 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004443 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004100 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004100 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014460 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006294 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005281 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006552 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006552 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009885 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005630 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003468 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003468 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011317 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009919 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006128 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003250 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008927 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007991 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004727 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004755 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003928 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005716 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007069 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003298 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003815 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004755 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003928 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004045 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005716 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007069 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003298 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003815 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006861 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006861 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004360 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005421 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003803 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004804 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003591 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005421 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003803 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004804 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003591 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003430 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005833 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004380 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005968 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003557 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004886 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004586 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004563 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003421 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003371 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007918 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010159 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004380 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005968 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003557 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004886 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004586 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004563 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003421 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003371 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007918 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010159 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003328 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003328 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008673 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003160 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003160 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004800 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004318 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010275 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005151 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003624 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010210 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004471 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005516 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005841 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004144 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003328 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003328 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003160 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008673 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003160 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004800 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004318 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010275 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005151 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003624 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010210 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004471 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005516 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005841 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.003152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0973 % / 99.5324 %
|
||
|
||
||T1||/||T2|| : 0.0610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.035586 |
|
||
| 3 7 | 1 1 | 63 | | 0.035586 |
|
||
| 6 2 | 1 1 | 29 | | 0.019903 |
|
||
| 7 3 | 1 1 | 36 | | -0.019903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694185 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.012170
|
||
|
||
|
||
Printed all double excitations greater than 0.199629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0940 % / 99.1588 %
|
||
|
||
||T1||/||T2|| : 0.0868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.036560 |
|
||
| 3 7 | 1 1 | 63 | | -0.036560 |
|
||
| 5 1 | 1 1 | 1 | | -0.018288 |
|
||
| 5 1 | 1 2 | 15 | | -0.056766 |
|
||
| 6 2 | 1 1 | 29 | | 0.019572 |
|
||
| 7 3 | 1 1 | 36 | | 0.019572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692795 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.017289
|
||
|
||
|
||
Printed all double excitations greater than 0.199251
|
||
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= 0.465603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294625 8.017150
|
||
2 0.465662 12.671320
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.834345573746361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 0.4980 %
|
||
|
||
||T1||/||T2|| : 12.6507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.981239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004031 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010262 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012423 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008841 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005882 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004186 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003477 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008927 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003516 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006924 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014473 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004443 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004100 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004100 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014460 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006294 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005281 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006552 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006552 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009885 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005630 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003468 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003468 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011317 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009919 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006128 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003250 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008927 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007991 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004727 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004755 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003928 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005716 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007069 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003298 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003815 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004755 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003928 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004045 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005716 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007069 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003298 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003815 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006861 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006861 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004360 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005421 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003803 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004804 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003591 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005421 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003803 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004804 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003591 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003430 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005833 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004380 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005968 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003557 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004886 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004586 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004563 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003421 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003371 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007918 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010159 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004380 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005968 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003557 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004886 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004586 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004563 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003421 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003371 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007918 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010159 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003328 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003328 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008673 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003160 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003160 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004800 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004318 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010275 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005151 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003624 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010210 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004471 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005516 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005841 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004144 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003328 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003328 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003160 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008673 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003160 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004800 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004318 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010275 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005151 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003624 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010210 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004471 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005516 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005841 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.003152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0973 % / 99.5324 %
|
||
|
||
||T1||/||T2|| : 0.0610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.035586 |
|
||
| 3 7 | 1 1 | 63 | | 0.035586 |
|
||
| 6 2 | 1 1 | 29 | | 0.019903 |
|
||
| 7 3 | 1 1 | 36 | | -0.019903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694185 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.012170
|
||
|
||
|
||
Printed all double excitations greater than 0.199629
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294861 8.023565
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294860 8.023558
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.005147664206874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.4964 %
|
||
|
||
||T1||/||T2|| : 12.6693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.981243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004030 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010240 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012395 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008834 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005878 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004182 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003476 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008916 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003510 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006907 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014457 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004434 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004097 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004097 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014404 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006279 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005280 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006536 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006536 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009872 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005621 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003462 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003462 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011299 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009913 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006125 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003248 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008916 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007975 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004722 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004740 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003922 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005699 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007051 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003292 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003809 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004740 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003922 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004040 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005699 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007051 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003292 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003809 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006859 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005708 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006859 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004358 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005419 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003796 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004802 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003595 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005419 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003796 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004802 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003595 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003432 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005832 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004370 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005962 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003555 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004889 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004591 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004560 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003419 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003370 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007903 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010145 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004370 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005962 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003555 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004889 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004591 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004560 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003419 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003370 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007903 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010145 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003327 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003327 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008644 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003159 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003159 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004793 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004314 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010241 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005138 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003623 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010141 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004440 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005501 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005833 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004140 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003327 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003327 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003159 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008644 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003159 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004793 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004314 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010241 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005138 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003623 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010141 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004440 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005501 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005833 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.003147
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.877094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3098985561 8.4327686761
|
||
2 0.7359672272 20.0266869855
|
||
3 0.8582662852 23.3546136409
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.990109460354091
|
||
@@ 6 2 -198.564040789245382
|
||
@@ 6 3 -198.441741731257167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.0761 %
|
||
|
||
Double Excitation Contribution : 17.9239 %
|
||
|
||
||T1||/||T2|| : 2.1399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.897028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.376585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.181192
|
||
|
||
Printed all double excitations greater than 0.084673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1904 %
|
||
|
||
Double Excitation Contribution : 86.8096 %
|
||
|
||
||T1||/||T2|| : 0.3898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.084173 |
|
||
| 5 2 | 1 1 | 15 | | 0.344030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.889853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.072637
|
||
|
||
Printed all double excitations greater than 0.186343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3508 %
|
||
|
||
Double Excitation Contribution : 6.6492 %
|
||
|
||
||T1||/||T2|| : 3.7469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.956649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.141717 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066531 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061076 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056082 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.058162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193236
|
||
|
||
Printed all double excitations greater than 0.051572
|
||
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= 0.858266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309976 8.434868
|
||
2 0.736509 20.041436
|
||
3 0.858253 23.354243
|
||
|
||
Converged root to diff. 0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.441755346414539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.1116 %
|
||
|
||
Double Excitation Contribution : 17.8884 %
|
||
|
||
||T1||/||T2|| : 2.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.897226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.376135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.181231
|
||
|
||
Printed all double excitations greater than 0.084589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1772 %
|
||
|
||
Double Excitation Contribution : 86.8228 %
|
||
|
||
||T1||/||T2|| : 0.3896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.084271 |
|
||
| 5 2 | 1 1 | 15 | | 0.343805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.889887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.072601
|
||
|
||
Printed all double excitations greater than 0.186358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3603 %
|
||
|
||
Double Excitation Contribution : 6.6397 %
|
||
|
||
||T1||/||T2|| : 3.7498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.956705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.141571 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066446 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061022 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056023 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.058120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193246
|
||
|
||
Printed all double excitations greater than 0.051535
|
||
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= 0.736509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310453 8.447846
|
||
2 0.739905 20.133827
|
||
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= 0.739905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310440 8.447511
|
||
2 0.739812 20.131302
|
||
|
||
Converged root to diff. 0.000093 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.560196266850255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.3287 %
|
||
|
||
Double Excitation Contribution : 17.6713 %
|
||
|
||
||T1||/||T2|| : 2.1584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.898432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.373417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.181470
|
||
|
||
Printed all double excitations greater than 0.084075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1019 %
|
||
|
||
Double Excitation Contribution : 86.8981 %
|
||
|
||
||T1||/||T2|| : 0.3883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.085199 |
|
||
| 5 2 | 1 1 | 15 | | 0.342379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.890053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.072393
|
||
|
||
Printed all double excitations greater than 0.186438
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311971 8.489151
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311966 8.489021
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.988042224061275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9955 %
|
||
|
||
Double Excitation Contribution : 17.0045 %
|
||
|
||
||T1||/||T2|| : 2.2093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.902126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.364931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.182204
|
||
|
||
Printed all double excitations greater than 0.082473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.836760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2880408039 7.8379889824
|
||
2 0.6571933675 17.8831412232
|
||
3 0.8354300401 22.7332078025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.011967212576877
|
||
@@ 6 2 -198.642814648956460
|
||
@@ 6 3 -198.464577976324648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 3.2687 %
|
||
|
||
||T1||/||T2|| : 5.3003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.970896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.155310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.196533
|
||
|
||
|
||
Printed all double excitations greater than 0.037080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8739 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1513 % / 72.9747 %
|
||
|
||
||T1||/||T2|| : 0.5754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.150997 |
|
||
| 5 2 | 1 1 | 15 | | 0.455853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.818918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.099748
|
||
|
||
|
||
Printed all double excitations greater than 0.173351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5850 % / 1.5536 %
|
||
|
||
||T1||/||T2|| : 6.7647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.970337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.069314 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.030079 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.053475 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029247
|
||
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= 0.835430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288042 7.838020
|
||
2 0.657233 17.884230
|
||
3 0.835425 22.733062
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.464583322305458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1686 % / 3.2683 %
|
||
|
||
||T1||/||T2|| : 5.3006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.970898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.155295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.196533
|
||
|
||
|
||
Printed all double excitations greater than 0.037077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8734 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1513 % / 72.9753 %
|
||
|
||
||T1||/||T2|| : 0.5754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.150997 |
|
||
| 5 2 | 1 1 | 15 | | 0.455847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.818921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.099746
|
||
|
||
|
||
Printed all double excitations greater than 0.173351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5850 % / 1.5536 %
|
||
|
||
||T1||/||T2|| : 6.7647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.970337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.069314 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.030080 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.053475 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029248
|
||
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= 0.657233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288508 7.850698
|
||
2 0.662533 18.028428
|
||
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= 0.662533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288499 7.850464
|
||
2 0.662382 18.024338
|
||
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= 0.662382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288499 7.850467
|
||
2 0.662386 18.024450
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.637621633276382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 3.1985 %
|
||
|
||
||T1||/||T2|| : 5.3574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.971285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.153208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
|
||
Printed all double excitations greater than 0.036698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.7476 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1549 % / 73.0975 %
|
||
|
||
||T1||/||T2|| : 0.5735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.153570 |
|
||
| 5 2 | 1 1 | 15 | | 0.453320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.819244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.099494
|
||
|
||
|
||
Printed all double excitations greater than 0.173496
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289389 7.874677
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289389 7.874686
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.010618607884908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 3.0735 %
|
||
|
||
||T1||/||T2|| : 5.4633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.971973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.149398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196732
|
||
|
||
|
||
Printed all double excitations greater than 0.036009
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.877094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3098985561 8.4327686761
|
||
2 0.7359672272 20.0266869855
|
||
3 0.8582662852 23.3546136409
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.990109460354091
|
||
@@ 7 2 -198.564040789245411
|
||
@@ 7 3 -198.441741731257167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.0761 %
|
||
|
||
Double Excitation Contribution : 17.9239 %
|
||
|
||
||T1||/||T2|| : 2.1399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.897028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.376585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.181192
|
||
|
||
Printed all double excitations greater than 0.084673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1904 %
|
||
|
||
Double Excitation Contribution : 86.8096 %
|
||
|
||
||T1||/||T2|| : 0.3898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.084173 |
|
||
| 5 3 | 1 1 | 18 | | 0.344030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.889853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.072637
|
||
|
||
Printed all double excitations greater than 0.186343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3508 %
|
||
|
||
Double Excitation Contribution : 6.6492 %
|
||
|
||
||T1||/||T2|| : 3.7469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.956649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.141717 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066531 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061076 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056082 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.058162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193236
|
||
|
||
Printed all double excitations greater than 0.051572
|
||
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= 0.858266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309976 8.434868
|
||
2 0.736509 20.041436
|
||
3 0.858253 23.354243
|
||
|
||
Converged root to diff. 0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.441755346414539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.1116 %
|
||
|
||
Double Excitation Contribution : 17.8884 %
|
||
|
||
||T1||/||T2|| : 2.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.897226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.376135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.181231
|
||
|
||
Printed all double excitations greater than 0.084589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1772 %
|
||
|
||
Double Excitation Contribution : 86.8228 %
|
||
|
||
||T1||/||T2|| : 0.3896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.084271 |
|
||
| 5 3 | 1 1 | 18 | | 0.343805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.889887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.072601
|
||
|
||
Printed all double excitations greater than 0.186358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3603 %
|
||
|
||
Double Excitation Contribution : 6.6397 %
|
||
|
||
||T1||/||T2|| : 3.7498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.956705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.141571 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066446 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061022 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056023 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.058120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193246
|
||
|
||
Printed all double excitations greater than 0.051535
|
||
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= 0.736509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310453 8.447846
|
||
2 0.739905 20.133827
|
||
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= 0.739905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310440 8.447511
|
||
2 0.739812 20.131302
|
||
|
||
Converged root to diff. 0.000093 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.560196266850255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.3287 %
|
||
|
||
Double Excitation Contribution : 17.6713 %
|
||
|
||
||T1||/||T2|| : 2.1584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.898432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.373417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.181470
|
||
|
||
Printed all double excitations greater than 0.084075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1019 %
|
||
|
||
Double Excitation Contribution : 86.8981 %
|
||
|
||
||T1||/||T2|| : 0.3883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.085199 |
|
||
| 5 3 | 1 1 | 18 | | 0.342379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.890053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.072393
|
||
|
||
Printed all double excitations greater than 0.186438
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311971 8.489151
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311966 8.489021
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.988042224061275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9955 %
|
||
|
||
Double Excitation Contribution : 17.0045 %
|
||
|
||
||T1||/||T2|| : 2.2093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.902126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.364931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.182204
|
||
|
||
Printed all double excitations greater than 0.082473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.836760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2880408039 7.8379889824
|
||
2 0.6571933675 17.8831412232
|
||
3 0.8354300401 22.7332078025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.011967212576906
|
||
@@ 7 2 -198.642814648956460
|
||
@@ 7 3 -198.464577976324648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 3.2687 %
|
||
|
||
||T1||/||T2|| : 5.3003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.970896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.155310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.196533
|
||
|
||
|
||
Printed all double excitations greater than 0.037080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8739 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1513 % / 72.9747 %
|
||
|
||
||T1||/||T2|| : 0.5754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.150997 |
|
||
| 5 3 | 1 1 | 18 | | 0.455853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.818918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.099748
|
||
|
||
|
||
Printed all double excitations greater than 0.173351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5850 % / 1.5536 %
|
||
|
||
||T1||/||T2|| : 6.7647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.970337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.069314 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.030079 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.053475 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029247
|
||
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= 0.835430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288042 7.838020
|
||
2 0.657233 17.884230
|
||
3 0.835425 22.733062
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.464583322305458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1686 % / 3.2683 %
|
||
|
||
||T1||/||T2|| : 5.3006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.970898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.155295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.196533
|
||
|
||
|
||
Printed all double excitations greater than 0.037077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8734 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1513 % / 72.9753 %
|
||
|
||
||T1||/||T2|| : 0.5754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.150997 |
|
||
| 5 3 | 1 1 | 18 | | 0.455847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.818921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.099746
|
||
|
||
|
||
Printed all double excitations greater than 0.173351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5850 % / 1.5536 %
|
||
|
||
||T1||/||T2|| : 6.7647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.970337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.069314 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.030080 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.053475 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029248
|
||
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= 0.657233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288508 7.850698
|
||
2 0.662533 18.028428
|
||
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= 0.662533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288499 7.850464
|
||
2 0.662382 18.024338
|
||
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= 0.662382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288499 7.850467
|
||
2 0.662386 18.024450
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.637621633276382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 3.1985 %
|
||
|
||
||T1||/||T2|| : 5.3574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.971285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.153208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
|
||
Printed all double excitations greater than 0.036698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.7476 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1549 % / 73.0975 %
|
||
|
||
||T1||/||T2|| : 0.5735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.153570 |
|
||
| 5 3 | 1 1 | 18 | | 0.453320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.819244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.099494
|
||
|
||
|
||
Printed all double excitations greater than 0.173496
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289389 7.874677
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289389 7.874686
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.010618607884908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 3.0735 %
|
||
|
||
||T1||/||T2|| : 5.4633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.971973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.149398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196732
|
||
|
||
|
||
Printed all double excitations greater than 0.036009
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.982235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4502285841 12.2513429839
|
||
2 0.7798451490 21.2206659737
|
||
3 0.9810792444 26.6965242603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.849779432364159
|
||
@@ 8 2 -198.520162867452910
|
||
@@ 8 3 -198.318928772034212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0838 %
|
||
|
||
Double Excitation Contribution : 99.9162 %
|
||
|
||
||T1||/||T2|| : 0.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.016652 |
|
||
| 3 6 | 1 1 | 24 | | -0.016652 |
|
||
| 6 3 | 1 1 | 14 | | -0.009843 |
|
||
| 7 2 | 1 1 | 7 | | 0.009843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695593 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.005788
|
||
|
||
Printed all double excitations greater than 0.199916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4121 %
|
||
|
||
Double Excitation Contribution : 99.5879 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.040670 |
|
||
| 3 6 | 1 1 | 24 | | -0.040670 |
|
||
| 6 3 | 1 1 | 14 | | -0.018074 |
|
||
| 7 2 | 1 1 | 7 | | -0.018074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.689202 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.689202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.012839
|
||
|
||
Printed all double excitations greater than 0.199587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3300 %
|
||
|
||
Double Excitation Contribution : 5.6700 %
|
||
|
||
||T1||/||T2|| : 4.0788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.680748 |
|
||
| 3 6 | 1 1 | 24 | | 0.680748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.101574 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.101574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194247
|
||
|
||
Printed all double excitations greater than 0.047623
|
||
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= 0.981079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450258 12.252157
|
||
2 0.779928 21.222933
|
||
3 0.981077 26.696468
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.318930848503157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0838 %
|
||
|
||
Double Excitation Contribution : 99.9162 %
|
||
|
||
||T1||/||T2|| : 0.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.016654 |
|
||
| 3 6 | 1 1 | 24 | | -0.016654 |
|
||
| 6 3 | 1 1 | 14 | | -0.009843 |
|
||
| 7 2 | 1 1 | 7 | | 0.009843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695593 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.005789
|
||
|
||
Printed all double excitations greater than 0.199916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4121 %
|
||
|
||
Double Excitation Contribution : 99.5879 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.040670 |
|
||
| 3 6 | 1 1 | 24 | | -0.040670 |
|
||
| 6 3 | 1 1 | 14 | | -0.018074 |
|
||
| 7 2 | 1 1 | 7 | | -0.018074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.689202 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.689202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.012839
|
||
|
||
Printed all double excitations greater than 0.199587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3300 %
|
||
|
||
Double Excitation Contribution : 5.6700 %
|
||
|
||
||T1||/||T2|| : 4.0788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.680748 |
|
||
| 3 6 | 1 1 | 24 | | 0.680748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.101574 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.101574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194247
|
||
|
||
Printed all double excitations greater than 0.047623
|
||
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= 0.779928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455256 12.388141
|
||
2 0.793453 21.590955
|
||
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= 0.793453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454932 12.379335
|
||
2 0.792599 21.567718
|
||
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= 0.792599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454953 12.379892
|
||
2 0.792653 21.569194
|
||
|
||
Converged root to diff. -0.000054 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.507354697456719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0863 %
|
||
|
||
Double Excitation Contribution : 99.9137 %
|
||
|
||
||T1||/||T2|| : 0.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.016964 |
|
||
| 3 6 | 1 1 | 24 | | -0.016964 |
|
||
| 6 3 | 1 1 | 14 | | -0.009942 |
|
||
| 7 2 | 1 1 | 7 | | 0.009942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695546 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.005875
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4884 %
|
||
|
||
Double Excitation Contribution : 99.5116 %
|
||
|
||
||T1||/||T2|| : 0.0701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.044684 |
|
||
| 3 6 | 1 1 | 24 | | -0.044684 |
|
||
| 6 3 | 1 1 | 14 | | -0.019070 |
|
||
| 7 2 | 1 1 | 7 | | -0.019070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688213 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.688213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.013977
|
||
|
||
Printed all double excitations greater than 0.199511
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454953
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.462558 12.586857
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.462397 12.582470
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.462401 12.582563
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.837607309757544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0903 %
|
||
|
||
Double Excitation Contribution : 99.9097 %
|
||
|
||
||T1||/||T2|| : 0.0301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.017449 |
|
||
| 3 6 | 1 1 | 24 | | -0.017449 |
|
||
| 6 3 | 1 1 | 14 | | -0.010102 |
|
||
| 7 2 | 1 1 | 7 | | 0.010102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695480 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.006010
|
||
|
||
Printed all double excitations greater than 0.199910
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.956769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4543025920 12.3622023771
|
||
2 0.6910465536 18.8043332759
|
||
3 0.9560225938 26.0146981137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.845705424501688
|
||
@@ 8 2 -198.608961462889937
|
||
@@ 8 3 -198.343985422638241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0982 % / 99.5562 %
|
||
|
||
||T1||/||T2|| : 0.0589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.034100 |
|
||
| 3 6 | 1 1 | 24 | | -0.034100 |
|
||
| 6 3 | 1 1 | 14 | | 0.019440 |
|
||
| 7 2 | 1 1 | 7 | | 0.019440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694348 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.011758
|
||
|
||
|
||
Printed all double excitations greater than 0.199654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 99.0414 %
|
||
|
||
||T1||/||T2|| : 0.0922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.055505 |
|
||
| 3 6 | 1 1 | 24 | | 0.055505 |
|
||
| 6 3 | 1 1 | 14 | | -0.029307 |
|
||
| 7 2 | 1 1 | 7 | | 0.029307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.687976 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.687976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.018369
|
||
|
||
|
||
Printed all double excitations greater than 0.199155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4996 % / 1.3538 %
|
||
|
||
||T1||/||T2|| : 7.2771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.688670 |
|
||
| 3 6 | 1 1 | 24 | | 0.688670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050082 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.050082 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.037686 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.037686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198138
|
||
|
||
|
||
Printed all double excitations greater than 0.027228
|
||
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= 0.956023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454321 12.362717
|
||
2 0.691101 18.805824
|
||
3 0.956020 26.014634
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.343987784800845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0982 % / 99.5561 %
|
||
|
||
||T1||/||T2|| : 0.0589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.034103 |
|
||
| 3 6 | 1 1 | 24 | | -0.034103 |
|
||
| 6 3 | 1 1 | 14 | | 0.019440 |
|
||
| 7 2 | 1 1 | 7 | | 0.019440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694348 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.011758
|
||
|
||
|
||
Printed all double excitations greater than 0.199654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 99.0414 %
|
||
|
||
||T1||/||T2|| : 0.0922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.055505 |
|
||
| 3 6 | 1 1 | 24 | | 0.055505 |
|
||
| 6 3 | 1 1 | 14 | | -0.029307 |
|
||
| 7 2 | 1 1 | 7 | | 0.029307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.687976 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.687976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.018369
|
||
|
||
|
||
Printed all double excitations greater than 0.199155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4996 % / 1.3538 %
|
||
|
||
||T1||/||T2|| : 7.2771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.688670 |
|
||
| 3 6 | 1 1 | 24 | | 0.688670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050082 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.050082 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.037686 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.037686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198138
|
||
|
||
|
||
Printed all double excitations greater than 0.027228
|
||
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= 0.691101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460707 12.536466
|
||
2 0.709068 19.294727
|
||
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= 0.709068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460294 12.525236
|
||
2 0.707946 19.264181
|
||
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= 0.707946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460320 12.525936
|
||
2 0.708015 19.266080
|
||
|
||
Converged root to diff. -0.000070 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.591992572554460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0977 % / 99.5433 %
|
||
|
||
||T1||/||T2|| : 0.0600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.034920 |
|
||
| 3 6 | 1 1 | 24 | | -0.034920 |
|
||
| 6 3 | 1 1 | 14 | | 0.019683 |
|
||
| 7 2 | 1 1 | 7 | | 0.019683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694257 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.011983
|
||
|
||
|
||
Printed all double excitations greater than 0.199641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1150 % / 98.8814 %
|
||
|
||
||T1||/||T2|| : 0.1007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.061337 |
|
||
| 3 6 | 1 1 | 24 | | 0.061337 |
|
||
| 6 3 | 1 1 | 14 | | -0.031154 |
|
||
| 7 2 | 1 1 | 7 | | 0.031154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.686494 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.686494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.020036
|
||
|
||
|
||
Printed all double excitations greater than 0.198994
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465774 12.674348
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465659 12.671238
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465662 12.671303
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.834346180084850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0973 % / 99.5321 %
|
||
|
||
||T1||/||T2|| : 0.0610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.035609 |
|
||
| 3 6 | 1 1 | 24 | | -0.035609 |
|
||
| 6 3 | 1 1 | 14 | | 0.019904 |
|
||
| 7 2 | 1 1 | 7 | | 0.019904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694183 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.012175
|
||
|
||
|
||
Printed all double excitations greater than 0.199629
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7569237582
|
||
Total MP2 energy: -199.2784865165
|
||
Total CC2 energy: -199.2855733484
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0008355 | 27.23412 | 219658.005 | 92.14 |
|
||
| ^1Ag | 2 | 1.0953528 | 29.80607 | 240402.149 | 96.12 |
|
||
| ^1Ag | 3 | 1.1079495 | 30.14884 | 243166.816 | 97.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9121691 | 24.82138 | 200197.965 | 98.76 |
|
||
| ^3Ag | 2 | 1.0100407 | 27.48461 | 221678.318 | 99.26 |
|
||
| ^3Ag | 3 | 1.0657068 | 28.99936 | 233895.601 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1967562 | 5.35401 | 43182.988 | 95.90 |
|
||
| ^1B3u | 2 | 0.9294686 | 25.29213 | 203994.781 | 94.43 |
|
||
| ^1B3u | 3 | 0.9944608 | 27.06065 | 218258.914 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1479007 | 4.02458 | 32460.446 | 98.84 |
|
||
| ^3B3u | 2 | 0.9054433 | 24.63836 | 198721.826 | 98.44 |
|
||
| ^3B3u | 3 | 0.9714345 | 26.43408 | 213205.224 | 96.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1967562 | 5.35401 | 43182.988 | 95.90 |
|
||
| ^1B2u | 2 | 0.9294686 | 25.29213 | 203994.781 | 94.43 |
|
||
| ^1B2u | 3 | 0.9944608 | 27.06065 | 218258.914 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1479007 | 4.02458 | 32460.446 | 98.84 |
|
||
| ^3B2u | 2 | 0.9054433 | 24.63836 | 198721.826 | 98.44 |
|
||
| ^3B2u | 3 | 0.9714345 | 26.43408 | 213205.224 | 96.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1026431 | 30.00445 | 242002.195 | 97.26 |
|
||
| ^1B1g | 2 | 1.1079491 | 30.14883 | 243166.714 | 96.80 |
|
||
| ^1B1g | 3 | 1.1218297 | 30.52654 | 246213.167 | 91.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0657054 | 28.99932 | 233895.303 | 99.13 |
|
||
| ^3B1g | 2 | 1.1031979 | 30.01954 | 242123.944 | 98.98 |
|
||
| ^3B1g | 3 | 1.1213232 | 30.51276 | 246102.002 | 96.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5909807 | 16.08140 | 129705.273 | 96.90 |
|
||
| ^1B1u | 2 | 0.9729534 | 26.47541 | 213538.582 | 95.30 |
|
||
| ^1B1u | 3 | 1.0419499 | 28.35290 | 228681.579 | 93.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3043343 | 8.28136 | 66793.650 | 99.52 |
|
||
| ^3B1u | 2 | 0.9120287 | 24.81756 | 200167.159 | 98.69 |
|
||
| ^3B1u | 3 | 0.9489473 | 25.82217 | 208269.861 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3400056 | 9.25202 | 74622.607 | 94.50 |
|
||
| ^1B2g | 2 | 0.8472853 | 23.05580 | 185957.620 | 94.92 |
|
||
| ^1B2g | 3 | 1.0612480 | 28.87803 | 232917.015 | 95.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3022600 | 8.22491 | 66338.406 | 98.63 |
|
||
| ^3B2g | 2 | 0.8267830 | 22.49791 | 181457.897 | 98.19 |
|
||
| ^3B2g | 3 | 1.0452521 | 28.44276 | 229406.320 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3400056 | 9.25202 | 74622.607 | 94.50 |
|
||
| ^1B3g | 2 | 0.8472853 | 23.05580 | 185957.620 | 94.92 |
|
||
| ^1B3g | 3 | 1.0612480 | 28.87803 | 232917.015 | 95.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3022600 | 8.22491 | 66338.406 | 98.63 |
|
||
| ^3B3g | 2 | 0.8267830 | 22.49791 | 181457.897 | 98.19 |
|
||
| ^3B3g | 3 | 1.0452521 | 28.44276 | 229406.320 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9719147 | 26.44714 | 213310.609 | 95.50 |
|
||
| ^1Au | 2 | 0.9729547 | 26.47545 | 213538.882 | 95.30 |
|
||
| ^1Au | 3 | 1.2546886 | 34.14181 | 275372.307 | 93.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9489478 | 25.82218 | 208269.976 | 98.36 |
|
||
| ^3Au | 2 | 0.9724429 | 26.46152 | 213426.535 | 98.14 |
|
||
| ^3Au | 3 | 1.2401043 | 33.74495 | 272171.428 | 97.14 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2847378262
|
||
2 ^1Ag -198.1902205536
|
||
3 ^1Ag -198.1776238025
|
||
1 ^3Ag -198.3734042964
|
||
2 ^3Ag -198.2755326036
|
||
3 ^3Ag -198.2198665661
|
||
1 ^1B3u -199.0888171765
|
||
2 ^1B3u -198.3561047298
|
||
3 ^1B3u -198.2911125531
|
||
1 ^3B3u -199.1376726723
|
||
2 ^3B3u -198.3801300771
|
||
3 ^3B3u -198.3141388599
|
||
1 ^1B2u -199.0888171765
|
||
2 ^1B2u -198.3561047298
|
||
3 ^1B2u -198.2911125531
|
||
1 ^3B2u -199.1376726723
|
||
2 ^3B2u -198.3801300771
|
||
3 ^3B2u -198.3141388599
|
||
1 ^1B1g -198.1829302062
|
||
2 ^1B1g -198.1776242666
|
||
3 ^1B1g -198.1637436063
|
||
1 ^3B1g -198.2198679261
|
||
2 ^3B1g -198.1823754753
|
||
3 ^3B1g -198.1642501092
|
||
1 ^1B1u -198.6945926338
|
||
2 ^1B1u -198.3126199699
|
||
3 ^1B1u -198.2436233990
|
||
1 ^3B1u -198.9812390854
|
||
2 ^3B1u -198.3735446569
|
||
3 ^3B1u -198.3366260278
|
||
1 ^1B2g -198.9455677294
|
||
2 ^1B2g -198.4382880825
|
||
3 ^1B2g -198.2243253337
|
||
1 ^3B2g -198.9833133300
|
||
2 ^3B2g -198.4587903275
|
||
3 ^3B2g -198.2403212348
|
||
1 ^1B3g -198.9455677294
|
||
2 ^1B3g -198.4382880825
|
||
3 ^1B3g -198.2243253337
|
||
1 ^3B3g -198.9833133300
|
||
2 ^3B3g -198.4587903275
|
||
3 ^3B3g -198.2403212348
|
||
1 ^1Au -198.3136586920
|
||
2 ^1Au -198.3126186037
|
||
3 ^1Au -198.0308847884
|
||
1 ^3Au -198.3366255081
|
||
2 ^3Au -198.3131304930
|
||
3 ^3Au -198.0454690656
|
||
|
||
|
||
Total SCF energy: -198.7569237582
|
||
Total RSTAR energy: -199.2855733484
|
||
Total CCSD energy: -199.2822904125
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5514001 | 15.00436 | 121018.336 | 0.22 |
|
||
| ^1Ag | 2 | 0.5589044 | 15.20856 | 122665.332 | 0.68 |
|
||
| ^1Ag | 3 | 0.9235421 | 25.13086 | 202694.049 | 69.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9003284 | 24.49918 | 197599.241 | 98.21 |
|
||
| ^3Ag | 2 | 1.0033786 | 27.30332 | 220216.150 | 99.06 |
|
||
| ^3Ag | 3 | 1.0607321 | 28.86399 | 232803.793 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1928782 | 5.24848 | 42331.869 | 94.08 |
|
||
| ^1B3u | 2 | 0.9388591 | 25.54765 | 206055.743 | 94.17 |
|
||
| ^1B3u | 3 | 0.9999158 | 27.20909 | 219456.158 | 11.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1445844 | 3.93434 | 31732.606 | 98.61 |
|
||
| ^3B3u | 2 | 0.9081790 | 24.71281 | 199322.240 | 98.46 |
|
||
| ^3B3u | 3 | 0.9465707 | 25.75750 | 207748.259 | 24.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1928782 | 5.24848 | 42331.869 | 94.08 |
|
||
| ^1B2u | 2 | 0.9388591 | 25.54765 | 206055.743 | 94.17 |
|
||
| ^1B2u | 3 | 0.9999158 | 27.20909 | 219456.158 | 11.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1445844 | 3.93434 | 31732.606 | 98.61 |
|
||
| ^3B2u | 2 | 0.9081790 | 24.71281 | 199322.240 | 98.46 |
|
||
| ^3B2u | 3 | 0.9465707 | 25.75750 | 207748.259 | 24.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5514011 | 15.00439 | 121018.558 | 0.11 |
|
||
| ^1B1g | 2 | 1.0809970 | 29.41542 | 237251.410 | 38.59 |
|
||
| ^1B1g | 3 | 1.0984998 | 29.89170 | 241092.840 | 96.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5374723 | 14.62537 | 117961.539 | 0.44 |
|
||
| ^3B1g | 2 | 1.0127587 | 27.55857 | 222274.832 | 16.81 |
|
||
| ^3B1g | 3 | 1.0607334 | 28.86402 | 232804.076 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5876442 | 15.99061 | 128973.001 | 95.32 |
|
||
| ^1B1u | 2 | 0.9805009 | 26.68079 | 215195.071 | 92.75 |
|
||
| ^1B1u | 3 | 1.0343178 | 28.14522 | 227006.512 | 48.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2910869 | 7.92088 | 63886.191 | 99.44 |
|
||
| ^3B1u | 2 | 0.5995076 | 16.31343 | 131576.706 | 0.70 |
|
||
| ^3B1u | 3 | 0.6018137 | 16.37618 | 132082.832 | 0.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3233087 | 8.79768 | 70958.050 | 88.99 |
|
||
| ^1B2g | 2 | 0.8594038 | 23.38557 | 188617.322 | 92.74 |
|
||
| ^1B2g | 3 | 0.8770940 | 23.86694 | 192499.887 | 10.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2948385 | 8.02296 | 64709.572 | 97.92 |
|
||
| ^3B2g | 2 | 0.8048400 | 21.90081 | 176641.961 | 24.06 |
|
||
| ^3B2g | 3 | 0.8367598 | 22.76939 | 183647.543 | 97.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3233087 | 8.79768 | 70958.050 | 88.99 |
|
||
| ^1B3g | 2 | 0.8594038 | 23.38557 | 188617.322 | 92.74 |
|
||
| ^1B3g | 3 | 0.8770940 | 23.86694 | 192499.887 | 10.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2948385 | 8.02296 | 64709.572 | 97.92 |
|
||
| ^3B3g | 2 | 0.8048400 | 21.90081 | 176641.961 | 24.06 |
|
||
| ^3B3g | 3 | 0.8367598 | 22.76939 | 183647.543 | 97.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5965167 | 16.23204 | 130920.273 | 0.17 |
|
||
| ^1Au | 2 | 0.9804997 | 26.68075 | 215194.803 | 92.75 |
|
||
| ^1Au | 3 | 0.9822355 | 26.72799 | 215575.764 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5995074 | 16.31343 | 131576.674 | 0.70 |
|
||
| ^3Au | 2 | 0.9481199 | 25.79965 | 208088.255 | 47.37 |
|
||
| ^3Au | 3 | 0.9567691 | 26.03501 | 209986.542 | 98.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.7308902973
|
||
2 ^1Ag -198.7233860297
|
||
3 ^1Ag -198.3587483622
|
||
1 ^3Ag -198.3819620154
|
||
2 ^3Ag -198.2789117959
|
||
3 ^3Ag -198.2215582747
|
||
1 ^1B3u -199.0894122231
|
||
2 ^1B3u -198.3434313597
|
||
3 ^1B3u -198.2823745755
|
||
1 ^3B3u -199.1377060202
|
||
2 ^3B3u -198.3741114568
|
||
3 ^3B3u -198.3357196893
|
||
1 ^1B2u -199.0894122231
|
||
2 ^1B2u -198.3434313597
|
||
3 ^1B2u -198.2823745755
|
||
1 ^3B2u -199.1377060202
|
||
2 ^3B2u -198.3741114568
|
||
3 ^3B2u -198.3357196893
|
||
1 ^1B1g -198.7308892846
|
||
2 ^1B1g -198.2012934409
|
||
3 ^1B1g -198.1837905954
|
||
1 ^3B1g -198.7448180903
|
||
2 ^3B1g -198.2695317500
|
||
3 ^3B1g -198.2215569834
|
||
1 ^1B1u -198.6946461757
|
||
2 ^1B1u -198.3017895154
|
||
3 ^1B1u -198.2479726294
|
||
1 ^3B1u -198.9912035056
|
||
2 ^3B1u -198.6827828216
|
||
3 ^3B1u -198.6804767432
|
||
1 ^1B2g -198.9589817427
|
||
2 ^1B2g -198.4228866527
|
||
3 ^1B2g -198.4051963828
|
||
1 ^3B2g -198.9874519060
|
||
2 ^3B2g -198.4774504093
|
||
3 ^3B2g -198.4455306320
|
||
1 ^1B3g -198.9589817427
|
||
2 ^1B3g -198.4228866527
|
||
3 ^1B3g -198.4051963828
|
||
1 ^3B3g -198.9874519060
|
||
2 ^3B3g -198.4774504093
|
||
3 ^3B3g -198.4455306320
|
||
1 ^1Au -198.6857737537
|
||
2 ^1Au -198.3017907362
|
||
3 ^1Au -198.3000549487
|
||
1 ^3Au -198.6827829692
|
||
2 ^3Au -198.3341705529
|
||
3 ^3Au -198.3255213215
|
||
|
||
|
||
Total SCF energy: -198.7569237582
|
||
Total RSTAR energy: -199.2822904125
|
||
Total CC3 energy: -199.3000080165
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4069706 | 11.07423 | 89319.727 | 0.13 |
|
||
| ^1Ag | 2 | 0.4198017 | 11.42339 | 92135.820 | 0.41 |
|
||
| ^1Ag | 3 | 0.8283613 | 22.54086 | 181804.289 | 36.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8967833 | 24.40271 | 196821.173 | 97.67 |
|
||
| ^3Ag | 2 | 1.0025947 | 27.28199 | 220044.101 | 98.71 |
|
||
| ^3Ag | 3 | 1.0593248 | 28.82569 | 232494.909 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1904688 | 5.18292 | 41803.060 | 92.31 |
|
||
| ^1B3u | 2 | 0.8540894 | 23.24095 | 187450.954 | 4.87 |
|
||
| ^1B3u | 3 | 0.9356896 | 25.46141 | 205360.121 | 92.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1443294 | 3.92740 | 31676.648 | 98.27 |
|
||
| ^3B3u | 2 | 0.8019506 | 21.82219 | 176007.816 | 10.36 |
|
||
| ^3B3u | 3 | 0.9046795 | 24.61758 | 198554.192 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1904688 | 5.18292 | 41803.060 | 92.31 |
|
||
| ^1B2u | 2 | 0.8540894 | 23.24095 | 187450.954 | 4.87 |
|
||
| ^1B2u | 3 | 0.9356896 | 25.46141 | 205360.121 | 92.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1443294 | 3.92740 | 31676.648 | 98.27 |
|
||
| ^3B2u | 2 | 0.8019506 | 21.82219 | 176007.816 | 10.36 |
|
||
| ^3B2u | 3 | 0.9046795 | 24.61758 | 198554.192 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4069698 | 11.07421 | 89319.543 | 0.07 |
|
||
| ^1B1g | 2 | 0.8554943 | 23.27918 | 187759.297 | 0.41 |
|
||
| ^1B1g | 3 | 1.0972268 | 29.85706 | 240813.439 | 93.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3874869 | 10.54405 | 85043.535 | 0.25 |
|
||
| ^3B1g | 2 | 0.7859492 | 21.38677 | 172495.913 | 1.07 |
|
||
| ^3B1g | 3 | 1.0593248 | 28.82569 | 232494.908 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5764786 | 15.68678 | 126522.429 | 94.23 |
|
||
| ^1B1u | 2 | 0.7926508 | 21.56913 | 173966.738 | 0.49 |
|
||
| ^1B1u | 3 | 0.8452472 | 23.00035 | 185510.322 | 5.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2948604 | 8.02356 | 64714.367 | 99.38 |
|
||
| ^3B1u | 2 | 0.4656624 | 12.67132 | 102201.092 | 0.37 |
|
||
| ^3B1u | 3 | 0.4683795 | 12.74526 | 102797.423 | 0.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3119658 | 8.48902 | 68468.577 | 83.00 |
|
||
| ^1B2g | 2 | 0.7398117 | 20.13130 | 162369.910 | 13.10 |
|
||
| ^1B2g | 3 | 0.8582527 | 23.35424 | 188364.687 | 93.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2893894 | 7.87469 | 63513.633 | 96.76 |
|
||
| ^3B2g | 2 | 0.6623864 | 18.02445 | 145377.006 | 24.75 |
|
||
| ^3B2g | 3 | 0.8354247 | 22.73306 | 183354.525 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3119658 | 8.48902 | 68468.577 | 83.00 |
|
||
| ^1B3g | 2 | 0.7398117 | 20.13130 | 162369.910 | 13.10 |
|
||
| ^1B3g | 3 | 0.8582527 | 23.35424 | 188364.687 | 93.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2893894 | 7.87469 | 63513.633 | 96.76 |
|
||
| ^3B3g | 2 | 0.6623864 | 18.02445 | 145377.006 | 24.75 |
|
||
| ^3B3g | 3 | 0.8354247 | 22.73306 | 183354.525 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4624007 | 12.58256 | 101485.224 | 0.09 |
|
||
| ^1Au | 2 | 0.7926533 | 21.56919 | 173967.293 | 0.49 |
|
||
| ^1Au | 3 | 0.9810772 | 26.69647 | 215321.548 | 94.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4656618 | 12.67130 | 102200.959 | 0.37 |
|
||
| ^3Au | 2 | 0.7080154 | 19.26608 | 155391.427 | 1.00 |
|
||
| ^3Au | 3 | 0.9560202 | 26.01463 | 209822.186 | 98.15 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8930373921
|
||
2 ^1Ag -198.8802063283
|
||
3 ^1Ag -198.4716467190
|
||
1 ^3Ag -198.4032247610
|
||
2 ^3Ag -198.2974133139
|
||
3 ^3Ag -198.2406832588
|
||
1 ^1B3u -199.1095392567
|
||
2 ^1B3u -198.4459186169
|
||
3 ^1B3u -198.3643184487
|
||
1 ^3B3u -199.1556785894
|
||
2 ^3B3u -198.4980573920
|
||
3 ^3B3u -198.3953285429
|
||
1 ^1B2u -199.1095392567
|
||
2 ^1B2u -198.4459186169
|
||
3 ^1B2u -198.3643184487
|
||
1 ^3B2u -199.1556785894
|
||
2 ^3B2u -198.4980573920
|
||
3 ^3B2u -198.3953285429
|
||
1 ^1B1g -198.8930382305
|
||
2 ^1B1g -198.4445137034
|
||
3 ^1B1g -198.2027812468
|
||
1 ^3B1g -198.9125211548
|
||
2 ^3B1g -198.5140587987
|
||
3 ^3B1g -198.2406832607
|
||
1 ^1B1u -198.7235294071
|
||
2 ^1B1u -198.5073572288
|
||
3 ^1B1u -198.4547607869
|
||
1 ^3B1u -199.0051476642
|
||
2 ^3B1u -198.8343455737
|
||
3 ^3B1u -198.8316284891
|
||
1 ^1B2g -198.9880422241
|
||
2 ^1B2g -198.5601962669
|
||
3 ^1B2g -198.4417553464
|
||
1 ^3B2g -199.0106186079
|
||
2 ^3B2g -198.6376216333
|
||
3 ^3B2g -198.4645833223
|
||
1 ^1B3g -198.9880422241
|
||
2 ^1B3g -198.5601962669
|
||
3 ^1B3g -198.4417553464
|
||
1 ^3B3g -199.0106186079
|
||
2 ^3B3g -198.6376216333
|
||
3 ^3B3g -198.4645833223
|
||
1 ^1Au -198.8376073098
|
||
2 ^1Au -198.5073546975
|
||
3 ^1Au -198.3189308485
|
||
1 ^3Au -198.8343461801
|
||
2 ^3Au -198.5919925726
|
||
3 ^3Au -198.3439877848
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 10191.202 2877.143
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:41:37 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 49 minutes 52 seconds
|
||
Total wall time used in DALTON: 47 minutes 57 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:41:37 2019
|
||
Host name : nazare086.cluster
|