16062 lines
662 KiB
Plaintext
16062 lines
662 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 11:51:10 2019
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Host name : nazare079.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-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 2.500
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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 1.25000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
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||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
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
|
||
|
||
|
||
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 1.2500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
|
||
|
||
|
||
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: 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.625296 0.000000 1.000000 0.000000
|
||
IC 16.625296 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 30398.20 MHz ( 1.013975 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 32.400000000000 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 0.32 seconds
|
||
Total CPU time used in HERMIT: 0.34 seconds
|
||
Total wall time used in HERMIT: 0.09 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
|
||
-26.386807 -1.835363 -0.786434
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.812563
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.812563
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.387235 -1.433636 -0.540925
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.647437
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.647437
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:51:10 2019
|
||
Host name : nazare079.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-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 -198.601442293 2.19D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000842
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.750649377 4.81D-01 -1.49D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998578
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.758244072 1.04D-01 -7.59D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001011
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.758965942 3.47D-02 -7.22D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000018
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.759023506 6.62D-03 -5.76D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000315
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.759025727 6.66D-04 -2.22D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000265
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.759025756 8.00D-05 -2.95D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000268
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.759025757 6.06D-06 -5.07D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000268
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.759025757 4.41D-07 -2.87D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.759025756943 4.41D-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 -26.42052671 -1.81540927 -0.78477343 0.68393892 0.92884712
|
||
2.05499589 2.53847909 3.22037580 3.91659077 6.61537456
|
||
7.05372003 8.70156264 8.84723570 9.89299336 13.36391219
|
||
22.02442607
|
||
|
||
2 B3u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286
|
||
7.30082692 8.75408441 8.86757288
|
||
|
||
3 B2u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286
|
||
7.30082692 8.75408441 8.86757288
|
||
|
||
4 B1g 2.05499589 7.05372003 8.70156264
|
||
|
||
5 B1u -26.42022664 -1.47131695 0.17115544 0.78126428 1.24475396
|
||
2.35495349 3.20486413 3.45929538 5.61235031 7.53032267
|
||
8.71032833 8.88356156 9.29587088 11.91172182 14.55573928
|
||
22.38471417
|
||
|
||
6 B2g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184
|
||
8.01036082 9.03348339 9.58231223
|
||
|
||
7 B3g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184
|
||
8.01036082 9.03348339 9.58231223
|
||
|
||
8 Au 2.35495349 7.53032267 8.88356156
|
||
|
||
E(LUMO) : 0.17115544 au (symmetry 5)
|
||
- E(HOMO) : -0.64540902 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.81656446 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.142 0.029
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.759025756943
|
||
@ Nuclear repulsion: 32.400000000000
|
||
@ Electronic energy: -231.159025756943
|
||
|
||
@ Final gradient norm: 0.000000440942
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:51:10 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7038 -0.0023 0.0027 0.0374 -0.0064 0.0000 0.0370
|
||
2 F :s -0.0115 0.6558 0.1849 -0.2006 -0.0360 0.0000 0.2998
|
||
3 F :s 0.0038 0.0014 -0.0084 -0.5212 -0.1124 -0.0000 0.1032
|
||
4 F :s 0.0012 -0.0476 0.1106 2.0552 0.1683 0.0000 -0.4063
|
||
5 F :pz -0.0022 -0.1097 0.6299 -0.0787 0.0606 0.0000 -0.1652
|
||
6 F :pz 0.0009 -0.0146 0.0312 -0.1069 1.0407 0.0000 -0.4735
|
||
7 F :pz 0.0007 0.0226 -0.0227 0.1843 -1.0260 0.0000 0.4334
|
||
8 F :dxx 0.0009 -0.0006 0.0011 -0.0519 -0.0067 0.0053 0.0138
|
||
9 F :dyy 0.0009 -0.0006 0.0011 -0.0519 -0.0067 -0.0053 0.0138
|
||
10 F :dzz 0.0008 0.0025 -0.0052 -0.0538 -0.0162 -0.0000 -0.0096
|
||
11 F :dxx 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 -0.3441 0.2599
|
||
12 F :dyy 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 0.3441 0.2599
|
||
13 F :dzz 0.0015 0.0115 -0.0262 -0.3791 -0.1220 -0.0000 -0.3205
|
||
14 F :fxxz 0.0001 0.0014 -0.0027 0.0104 -0.0665 0.0078 0.0391
|
||
15 F :fyyz 0.0001 0.0014 -0.0027 0.0104 -0.0665 -0.0078 0.0391
|
||
16 F :fzzz 0.0000 -0.0009 0.0006 0.0067 -0.0716 -0.0000 0.0289
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6655 0.0267 0.3083 0.0000 0.0000 0.0227
|
||
2 F :s -3.0507 0.0487 0.9751 -0.0000 0.0000 0.1052
|
||
3 F :s 0.9950 0.0033 -0.3785 0.0000 -0.0000 -0.0592
|
||
4 F :s -0.6925 0.0511 -0.1707 -0.0000 0.0000 0.0003
|
||
5 F :pz 0.0056 2.5198 -0.0353 -0.0000 0.0000 -0.1487
|
||
6 F :pz 0.0321 -4.0348 1.1166 0.0000 -0.0000 2.9517
|
||
7 F :pz 0.0604 -0.1074 -0.2100 -0.0000 0.0000 -0.4317
|
||
8 F :dxx 0.1407 -0.0049 -0.1044 -0.0212 0.4066 0.1341
|
||
9 F :dyy 0.1407 -0.0049 -0.1044 0.0212 -0.4066 0.1341
|
||
10 F :dzz 0.1419 0.0020 -0.0010 0.0000 -0.0000 -0.2849
|
||
11 F :dxx 0.8344 0.0569 -0.0968 -0.0108 -0.1920 -0.1272
|
||
12 F :dyy 0.8344 0.0569 -0.0968 0.0108 0.1920 -0.1272
|
||
13 F :dzz 0.7006 -0.0988 -0.1600 0.0000 -0.0000 0.1400
|
||
14 F :fxxz -0.0132 0.2720 0.0740 -0.3481 -0.0250 -0.5107
|
||
15 F :fyyz -0.0132 0.2720 0.0740 0.3481 0.0250 -0.5107
|
||
16 F :fzzz 0.0039 0.2990 -0.3327 -0.0000 0.0000 -0.4356
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382
|
||
2 F :px 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889
|
||
3 F :px -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053
|
||
4 F :dxz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766
|
||
5 F :dxz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552
|
||
6 F :fxxx -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769
|
||
7 F :fxyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769
|
||
8 F :fxzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546
|
||
|
||
Orbital 8
|
||
1 F :px 0.0739
|
||
2 F :px 3.0236
|
||
3 F :px -0.4097
|
||
4 F :dxz 0.2445
|
||
5 F :dxz -0.0807
|
||
6 F :fxxx -0.5089
|
||
7 F :fxyy -0.5089
|
||
8 F :fxzz -0.5386
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382
|
||
2 F :py 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889
|
||
3 F :py -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053
|
||
4 F :dyz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766
|
||
5 F :dyz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552
|
||
6 F :fxxy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769
|
||
7 F :fyyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769
|
||
8 F :fyzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546
|
||
|
||
Orbital 8
|
||
1 F :py 0.0739
|
||
2 F :py 3.0236
|
||
3 F :py -0.4097
|
||
4 F :dyz 0.2445
|
||
5 F :dyz -0.0807
|
||
6 F :fxxy -0.5089
|
||
7 F :fyyy -0.5089
|
||
8 F :fyzz -0.5386
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0106 0.0425 0.8133
|
||
2 F :dxy 0.6881 0.0216 -0.3839
|
||
3 F :fxyz -0.0155 0.6963 -0.0500
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7036 0.0001 0.0039 0.0604 0.1138 -0.0000 -0.2299
|
||
2 F :s -0.0122 0.7209 -0.2522 0.0534 0.6227 -0.0000 -0.8578
|
||
3 F :s 0.0042 0.0039 -0.0089 -0.2514 0.6960 0.0000 -0.0846
|
||
4 F :s -0.0002 0.0251 -0.3822 0.3451 -5.5954 -0.0000 2.9695
|
||
5 F :pz -0.0025 0.1153 0.7233 -0.3549 -0.0660 0.0000 -1.0381
|
||
6 F :pz 0.0020 -0.0118 -0.0609 -0.5532 -0.4090 0.0000 1.3028
|
||
7 F :pz 0.0014 -0.0218 0.4367 1.2156 2.2689 0.0000 -1.2960
|
||
8 F :dxx 0.0010 0.0014 -0.0037 -0.0323 0.0464 0.0008 0.0165
|
||
9 F :dyy 0.0010 0.0014 -0.0037 -0.0323 0.0464 -0.0008 0.0165
|
||
10 F :dzz 0.0009 -0.0011 0.0025 -0.0217 0.0614 0.0000 0.0054
|
||
11 F :dxx 0.0019 0.0029 -0.0041 -0.1458 0.5463 -0.3667 -0.3574
|
||
12 F :dyy 0.0019 0.0029 -0.0041 -0.1458 0.5463 0.3667 -0.3574
|
||
13 F :dzz 0.0013 -0.0016 0.0019 -0.2302 0.5395 0.0000 0.4891
|
||
14 F :fxxz -0.0001 0.0002 0.0054 0.0349 0.0273 -0.0039 -0.0948
|
||
15 F :fyyz -0.0001 0.0002 0.0054 0.0349 0.0273 0.0039 -0.0948
|
||
16 F :fzzz 0.0000 0.0008 0.0061 0.0386 0.0223 -0.0000 -0.0938
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5682 -0.1283 -0.0000 -0.0606 0.0000
|
||
2 F :s -2.6513 -0.6593 0.0000 -0.3004 0.0000
|
||
3 F :s 1.1461 0.1871 -0.0000 0.2180 -0.0000
|
||
4 F :s -2.9074 -0.0347 0.0000 -1.1306 -0.0000
|
||
5 F :pz -0.4504 2.4361 -0.0000 0.4319 -0.0000
|
||
6 F :pz 0.6009 -4.3869 0.0000 -0.3486 0.0000
|
||
7 F :pz 0.9384 -0.5853 -0.0000 0.3579 0.0000
|
||
8 F :dxx 0.1468 0.0074 0.0486 -0.1632 0.4099
|
||
9 F :dyy 0.1468 0.0074 -0.0486 -0.1632 -0.4099
|
||
10 F :dzz 0.1290 0.0299 -0.0000 0.4146 0.0000
|
||
11 F :dxx 1.0159 0.0902 -0.0066 0.2830 -0.2211
|
||
12 F :dyy 1.0159 0.0902 0.0066 0.2830 0.2211
|
||
13 F :dzz 0.8265 0.7616 -0.0000 0.0203 -0.0000
|
||
14 F :fxxz -0.0418 0.1854 -0.3554 0.1402 0.0503
|
||
15 F :fyyz -0.0418 0.1854 0.3554 0.1402 -0.0503
|
||
16 F :fzzz -0.0514 0.3153 0.0000 -0.1262 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7504 -0.1827 -0.2564 -2.5184 -0.0000 -0.2335 -0.1261
|
||
2 F :px -0.0053 -0.9123 0.4861 4.2028 0.0000 -0.2928 3.3651
|
||
3 F :px 0.0202 1.3087 -0.3514 0.0576 -0.0000 0.1272 -0.5552
|
||
4 F :dxz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291
|
||
5 F :dxz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782
|
||
6 F :fxxx 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359
|
||
7 F :fxyy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359
|
||
8 F :fxzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085
|
||
|
||
Orbital 8
|
||
1 F :px 0.2568
|
||
2 F :px -1.6423
|
||
4 F :dxz -0.7047
|
||
5 F :dxz 0.6405
|
||
6 F :fxxx 0.2961
|
||
7 F :fxyy 0.2961
|
||
8 F :fxzz -0.0520
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7504 -0.1827 -0.2564 -2.5184 0.0000 -0.2335 -0.1261
|
||
2 F :py -0.0053 -0.9123 0.4861 4.2028 -0.0000 -0.2928 3.3651
|
||
3 F :py 0.0202 1.3087 -0.3514 0.0576 0.0000 0.1272 -0.5552
|
||
4 F :dyz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291
|
||
5 F :dyz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782
|
||
6 F :fxxy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359
|
||
7 F :fyyy 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359
|
||
8 F :fyzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085
|
||
|
||
Orbital 8
|
||
1 F :py 0.2568
|
||
2 F :py -1.6423
|
||
4 F :dyz -0.7047
|
||
5 F :dyz 0.6405
|
||
6 F :fxxy 0.2961
|
||
7 F :fyyy 0.2961
|
||
8 F :fyzz -0.0520
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0015 -0.0972 -0.8198
|
||
2 F :dxy 0.7333 0.0132 0.4421
|
||
3 F :fxyz 0.0078 0.7107 -0.1007
|
||
|
||
Total CPU time used in SIRIUS : 0.18 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:51:10 2019
|
||
Host name : nazare079.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4205
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4202
|
||
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 : -199.2745261417869642
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2745018588009316
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2799729163278926
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2807498949426019
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2806959947157281
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2806906323806970
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2806971471249540
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2806967498721065
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2806967408767491
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.280696740877
|
||
Final 2-norm of the CC vector function: 2.92369239D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
|
||
Total MP2 energy: -199.2745261418
|
||
|
||
Total CC2 energy: -199.2806967409
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0268832183 27.9429137930
|
||
2 1.1079025615 30.1475622675
|
||
3 1.1083355505 30.1593444983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.253813522537769
|
||
@@ 1 2 -198.172794179400654
|
||
@@ 1 3 -198.172361190372072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1233 %
|
||
|
||
Double Excitation Contribution : 6.8767 %
|
||
|
||
||T1||/||T2|| : 3.6799
|
||
|
||
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 | | -0.302682 |
|
||
| 5 5 | 1 1 | 41 | | -0.893396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.105894 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.126696 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.072122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.193001
|
||
|
||
Printed all double excitations greater than 0.052447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2330 %
|
||
|
||
Double Excitation Contribution : 3.7670 %
|
||
|
||
||T1||/||T2|| : 5.0543
|
||
|
||
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 | | 0.905407 |
|
||
| 5 5 | 1 1 | 41 | | -0.279947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.064200 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.041968 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.062778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
Printed all double excitations greater than 0.038818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1105 %
|
||
|
||
Double Excitation Contribution : 2.8895 %
|
||
|
||
||T1||/||T2|| : 5.7972
|
||
|
||
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 | | 0.294579 |
|
||
| 3 3 | 1 1 | 34 | | -0.294579 |
|
||
| 6 6 | 1 1 | 55 | | 0.630862 |
|
||
| 7 7 | 1 1 | 62 | | -0.630862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.038434 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.038434 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.059356 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.059356 |
|
||
| 2 6 6 2 | 1 1 1 1 | 56 29 | 7588 | -0.034915 |
|
||
| 3 7 7 3 | 1 1 1 1 | 63 36 | 8008 | 0.034915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197089
|
||
|
||
Printed all double excitations greater than 0.033997
|
||
|
||
--------------------------
|
||
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. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9374663599 25.5097573020
|
||
2 1.0141737374 27.5970712232
|
||
3 1.0685963007 29.0779845033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.343230381020106
|
||
@@ 1 2 -198.266523003508013
|
||
@@ 1 3 -198.212100440189857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2448 % / 0.9249 %
|
||
|
||
||T1||/||T2|| : 9.1921
|
||
|
||
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 | | 0.932677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.039284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3246 % / 0.3997 %
|
||
|
||
||T1||/||T2|| : 11.7075
|
||
|
||
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 | | 0.450755 |
|
||
| 2 2 | 1 1 | 27 | | 0.395700 |
|
||
| 3 3 | 1 1 | 34 | | 0.395700 |
|
||
| 6 6 | 1 1 | 55 | | 0.451624 |
|
||
| 7 7 | 1 1 | 62 | | 0.451624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.006323 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007705 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006827 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | 0.005452 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.003620 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007705 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006827 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | 0.005452 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.003620 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005402 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.015655 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.004903 |
|
||
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003826 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009781 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004151 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | 0.006532 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | -0.004462 |
|
||
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003826 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009781 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004151 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | 0.006532 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | -0.004462 |
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.009084 |
|
||
| 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | 0.003874 |
|
||
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | -0.011390 |
|
||
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | -0.011390 |
|
||
| 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | 0.003874 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.003588 |
|
||
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | 0.003493 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.003588 |
|
||
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | 0.003493 |
|
||
| 6 6 6 6 | 3 1 1 1 | 57 55 | (-) 1651 | -0.003784 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.013725 |
|
||
| 7 7 7 7 | 3 1 1 1 | 64 62 | (-) 2078 | -0.003784 |
|
||
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | -0.003768 |
|
||
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | -0.004247 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.011749 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.003836 |
|
||
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | 0.003740 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 2826 | 0.005308 |
|
||
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | -0.004237 |
|
||
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | -0.003768 |
|
||
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | -0.004247 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.011749 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.003836 |
|
||
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | 0.003740 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 4314 | 0.005308 |
|
||
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | -0.004237 |
|
||
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | 0.009157 |
|
||
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | 0.009157 |
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.010301 |
|
||
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | 0.003562 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.013298 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | 0.006877 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.014508 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.014025 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | -0.005361 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | 0.007327 |
|
||
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | 0.006877 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.014508 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.014025 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | -0.005361 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | 0.007327 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.013218 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006941 |
|
||
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | 0.007802 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.009595 |
|
||
| 2 5 6 1 | 3 1 1 2 | 58 15 | (-) 7687 | 0.003437 |
|
||
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | 0.007893 |
|
||
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | 0.007802 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.009595 |
|
||
| 3 5 7 1 | 3 1 1 2 | 65 15 | (-) 8114 | 0.003437 |
|
||
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | 0.007893 |
|
||
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | -0.007602 |
|
||
| 2 6 6 2 | 3 1 1 1 | 58 29 | (-) 7701 | -0.003573 |
|
||
| 3 7 7 3 | 3 1 1 1 | 65 36 | (-) 8135 | -0.003573 |
|
||
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.006111 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (+) 7658 | 0.003431 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004346 |
|
||
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.006111 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (+) 8078 | 0.003431 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004346 |
|
||
| 2 2 6 6 | 3 1 1 1 | 58 56 | (-) 7728 | -0.003746 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.010298 |
|
||
| 3 3 7 7 | 3 1 1 1 | 65 63 | (-) 8162 | -0.003746 |
|
||
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | 0.004090 |
|
||
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | 0.004090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.003404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2415 % / 0.5618 %
|
||
|
||
||T1||/||T2|| : 11.1121
|
||
|
||
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 | | -0.436682 |
|
||
| 3 3 | 1 1 | 34 | | 0.436682 |
|
||
| 6 6 | 1 1 | 55 | | -0.551182 |
|
||
| 7 7 | 1 1 | 62 | | 0.551182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.019665 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.018716 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.020119 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.018716 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199195
|
||
|
||
|
||
Printed all double excitations greater than 0.017926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2292413698 6.2379749901
|
||
2 0.9240860757 25.1456612480
|
||
3 1.0111852528 27.5157504203
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.051455371091151
|
||
@@ 2 2 -198.356610665213083
|
||
@@ 2 3 -198.269511488116024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2871 %
|
||
|
||
Double Excitation Contribution : 3.7129 %
|
||
|
||
||T1||/||T2|| : 5.0924
|
||
|
||
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 | | 0.969855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.116654 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044391 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.041401 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.043216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196252
|
||
|
||
Printed all double excitations greater than 0.038538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8997 %
|
||
|
||
Double Excitation Contribution : 5.1003 %
|
||
|
||
||T1||/||T2|| : 4.3136
|
||
|
||
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 | | 0.958182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.048727 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.103794 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047151 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.050561 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.054085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194833
|
||
|
||
Printed all double excitations greater than 0.045168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6590 %
|
||
|
||
Double Excitation Contribution : 6.3410 %
|
||
|
||
||T1||/||T2|| : 3.8432
|
||
|
||
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 | | 0.962501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.062033 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062835 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.154549 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.055588 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.193555
|
||
|
||
Printed all double excitations greater than 0.050363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1779384482 4.8419514790
|
||
2 0.9008482770 24.5133285813
|
||
3 0.9865990553 26.8467259558
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.102758292703413
|
||
@@ 2 2 -198.379848463842393
|
||
@@ 2 3 -198.294097685545694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2727 % / 0.8059 %
|
||
|
||
||T1||/||T2|| : 9.5766
|
||
|
||
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 | | 0.980745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.049759 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.020998 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5192 % / 1.0149 %
|
||
|
||
||T1||/||T2|| : 8.0117
|
||
|
||
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 | | 0.294258 |
|
||
| 5 6 | 2 1 | 39 | | 0.932803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.046534 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198460
|
||
|
||
|
||
Printed all double excitations greater than 0.024771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2522 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0660 % / 1.6817 %
|
||
|
||
||T1||/||T2|| : 5.9492
|
||
|
||
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 | | 0.937330 |
|
||
| 5 6 | 2 1 | 39 | | -0.257580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.071229 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.038681 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.039918 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.080269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.197233
|
||
|
||
|
||
Printed all double excitations greater than 0.033153
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2292413698 6.2379749901
|
||
2 0.9240860757 25.1456612480
|
||
3 1.0111852528 27.5157504203
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.051455371091151
|
||
@@ 3 2 -198.356610665213111
|
||
@@ 3 3 -198.269511488116024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2871 %
|
||
|
||
Double Excitation Contribution : 3.7129 %
|
||
|
||
||T1||/||T2|| : 5.0924
|
||
|
||
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 | | 0.969855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044391 |
|
||
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.041401 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.116654 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.043216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196252
|
||
|
||
Printed all double excitations greater than 0.038538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8997 %
|
||
|
||
Double Excitation Contribution : 5.1003 %
|
||
|
||
||T1||/||T2|| : 4.3136
|
||
|
||
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 | | 0.958182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.048727 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.103794 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047151 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.054085 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.050561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194833
|
||
|
||
Printed all double excitations greater than 0.045168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6590 %
|
||
|
||
Double Excitation Contribution : 6.3410 %
|
||
|
||
||T1||/||T2|| : 3.8432
|
||
|
||
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 | | 0.962501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.062033 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053456 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062835 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.154549 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.055588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.193555
|
||
|
||
Printed all double excitations greater than 0.050363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1779384482 4.8419514790
|
||
2 0.9008482770 24.5133285813
|
||
3 0.9865990553 26.8467259558
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.102758292703413
|
||
@@ 3 2 -198.379848463842393
|
||
@@ 3 3 -198.294097685545694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2727 % / 0.8059 %
|
||
|
||
||T1||/||T2|| : 9.5766
|
||
|
||
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 | | 0.980745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.020998 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.049759 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5192 % / 1.0149 %
|
||
|
||
||T1||/||T2|| : 8.0117
|
||
|
||
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 | | 0.294258 |
|
||
| 5 7 | 2 1 | 42 | | 0.932803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.046534 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198460
|
||
|
||
|
||
Printed all double excitations greater than 0.024771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2522 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0660 % / 1.6817 %
|
||
|
||
||T1||/||T2|| : 5.9492
|
||
|
||
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 | | 0.937330 |
|
||
| 5 7 | 2 1 | 42 | | -0.257580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.071229 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.038681 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.039918 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.080269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.197233
|
||
|
||
|
||
Printed all double excitations greater than 0.033153
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1035157349 30.0281906438
|
||
2 1.1083353569 30.1593392289
|
||
3 1.1355269551 30.8992602558
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.177181005989496
|
||
@@ 4 2 -198.172361384021912
|
||
@@ 4 3 -198.145169785785555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2500 %
|
||
|
||
Double Excitation Contribution : 2.7500 %
|
||
|
||
||T1||/||T2|| : 5.9467
|
||
|
||
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 | | 0.340389 |
|
||
| 3 2 | 1 1 | 7 | | -0.340389 |
|
||
| 6 7 | 1 1 | 31 | | 0.607788 |
|
||
| 7 6 | 1 1 | 24 | | -0.607788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053663 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197231
|
||
|
||
Printed all double excitations greater than 0.033166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7937 %
|
||
|
||
Double Excitation Contribution : 3.2063 %
|
||
|
||
||T1||/||T2|| : 5.4945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.294100 |
|
||
| 3 2 | 1 1 | 7 | | 0.294100 |
|
||
| 6 7 | 1 1 | 31 | | 0.629832 |
|
||
| 7 6 | 1 1 | 24 | | 0.629832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.059262 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.059262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196768
|
||
|
||
Printed all double excitations greater than 0.035812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5478 %
|
||
|
||
Double Excitation Contribution : 7.4522 %
|
||
|
||
||T1||/||T2|| : 3.5240
|
||
|
||
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 | | -0.620916 |
|
||
| 3 2 | 1 1 | 7 | | -0.620916 |
|
||
| 6 7 | 1 1 | 31 | | 0.276815 |
|
||
| 7 6 | 1 1 | 24 | | 0.276815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.070711 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.070711 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.116546 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.116546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.192404
|
||
|
||
Printed all double excitations greater than 0.054597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0685955274 29.0779634607
|
||
2 1.1043563718 30.0510655368
|
||
3 1.1327957404 30.8249401233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.212101213490740
|
||
@@ 4 2 -198.176340369112097
|
||
@@ 4 3 -198.147901000480800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2415 % / 0.5619 %
|
||
|
||
||T1||/||T2|| : 11.1118
|
||
|
||
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 | | 0.436689 |
|
||
| 3 2 | 1 1 | 7 | | 0.436689 |
|
||
| 6 7 | 1 1 | 31 | | 0.551176 |
|
||
| 7 6 | 1 1 | 24 | | 0.551176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.018718 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020122 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.018718 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199195
|
||
|
||
|
||
Printed all double excitations greater than 0.017926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3018 % / 0.7249 %
|
||
|
||
||T1||/||T2|| : 9.8181
|
||
|
||
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 | | -0.345111 |
|
||
| 3 2 | 1 1 | 7 | | 0.345111 |
|
||
| 6 7 | 1 1 | 31 | | -0.612199 |
|
||
| 7 6 | 1 1 | 24 | | 0.612199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.025158 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.026984 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.025158 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.026984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6491 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3477 % / 2.0033 %
|
||
|
||
||T1||/||T2|| : 5.3705
|
||
|
||
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 | | -0.546661 |
|
||
| 3 2 | 1 1 | 7 | | -0.546661 |
|
||
| 6 7 | 1 1 | 31 | | 0.428521 |
|
||
| 7 6 | 1 1 | 24 | | 0.428521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.053532 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.053532 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.039813 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.042431 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.039813 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.042431 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.057962 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.057962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.196621
|
||
|
||
|
||
Printed all double excitations greater than 0.036611
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6260082844 17.0345519448
|
||
2 0.9675146941 26.3274140686
|
||
3 1.0404904026 28.3131841116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.654688456498832
|
||
@@ 5 2 -198.313182046824636
|
||
@@ 5 3 -198.240206338290307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9324 %
|
||
|
||
Double Excitation Contribution : 3.0676 %
|
||
|
||
||T1||/||T2|| : 5.6213
|
||
|
||
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 | | 0.203974 |
|
||
| 3 7 | 1 1 | 63 | | 0.203974 |
|
||
| 5 1 | 1 2 | 15 | | 0.925235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088113 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.037556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.196909
|
||
|
||
Printed all double excitations greater than 0.035029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6945 %
|
||
|
||
Double Excitation Contribution : 4.3055 %
|
||
|
||
||T1||/||T2|| : 4.7144
|
||
|
||
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 | | 0.689886 |
|
||
| 3 7 | 1 1 | 63 | | -0.689886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.080725 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.080725 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.065478 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.065478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195647
|
||
|
||
Printed all double excitations greater than 0.041500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3417 %
|
||
|
||
Double Excitation Contribution : 5.6583 %
|
||
|
||
||T1||/||T2|| : 4.0833
|
||
|
||
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 | | 0.598297 |
|
||
| 3 7 | 1 1 | 63 | | 0.598297 |
|
||
| 5 1 | 1 2 | 15 | | -0.222372 |
|
||
| 5 1 | 2 2 | 16 | | -0.353101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.092532 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.092532 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061889 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050761 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050761 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.194259
|
||
|
||
Printed all double excitations greater than 0.047574
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3596551256 9.7867138047
|
||
2 0.9066272571 24.6705826293
|
||
3 0.9434326507 25.6721083343
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.921041615317193
|
||
@@ 5 2 -198.374069483735610
|
||
@@ 5 3 -198.337264090181890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.3622 %
|
||
|
||
||T1||/||T2|| : 14.1878
|
||
|
||
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 | | 0.979010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014789 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.014062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5162 % / 0.6919 %
|
||
|
||
||T1||/||T2|| : 9.0430
|
||
|
||
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 | | 0.678797 |
|
||
| 3 7 | 1 1 | 63 | | 0.678797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.037023 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.037023 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.032119 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.032119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5490 % / 0.9382 %
|
||
|
||
||T1||/||T2|| : 8.1390
|
||
|
||
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 | | -0.695912 |
|
||
| 3 7 | 1 1 | 63 | | 0.695912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.038875 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.038875 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.026171 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.026171 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.036302 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.036302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024390
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3956204404 10.7653798037
|
||
2 0.8391077404 22.8332831171
|
||
3 1.0563539721 28.7448537976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.885076300524418
|
||
@@ 6 2 -198.441589000494275
|
||
@@ 6 3 -198.224342768737046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9209 %
|
||
|
||
Double Excitation Contribution : 5.0791 %
|
||
|
||
||T1||/||T2|| : 4.3230
|
||
|
||
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 | | 0.963575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.052831 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.150350 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.049476 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.058275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.194855
|
||
|
||
Printed all double excitations greater than 0.045074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3251 %
|
||
|
||
Double Excitation Contribution : 4.6749 %
|
||
|
||
||T1||/||T2|| : 4.5156
|
||
|
||
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 | | 0.969589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113306 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.047304 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045458 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060281 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046233 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.045865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195269
|
||
|
||
Printed all double excitations greater than 0.043243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1761 %
|
||
|
||
Double Excitation Contribution : 3.8239 %
|
||
|
||
||T1||/||T2|| : 5.0151
|
||
|
||
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 | | 0.880444 |
|
||
| 5 2 | 2 1 | 16 | | -0.421956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.078271 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.044133 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196139
|
||
|
||
Printed all double excitations greater than 0.039110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3553555985 9.6697177233
|
||
2 0.8188140987 22.2810650374
|
||
3 1.0434265968 28.3930820200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.925341142326999
|
||
@@ 6 2 -198.461882642134327
|
||
@@ 6 3 -198.237270144091070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2774 % / 1.0095 %
|
||
|
||
||T1||/||T2|| : 8.7580
|
||
|
||
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 | | 0.980331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.024733 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061187 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024239 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6147 % / 1.0352 %
|
||
|
||
||T1||/||T2|| : 7.7207
|
||
|
||
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 | | 0.980541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.054887 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.051894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
|
||
Printed all double excitations greater than 0.025690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4291 % / 0.9078 %
|
||
|
||
||T1||/||T2|| : 8.5907
|
||
|
||
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 | | 0.833991 |
|
||
| 5 2 | 2 1 | 16 | | -0.529442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.033151 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.024715 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.038322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3956204404 10.7653798037
|
||
2 0.8391077404 22.8332831171
|
||
3 1.0563539721 28.7448537976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.885076300524418
|
||
@@ 7 2 -198.441589000494275
|
||
@@ 7 3 -198.224342768737046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9209 %
|
||
|
||
Double Excitation Contribution : 5.0791 %
|
||
|
||
||T1||/||T2|| : 4.3230
|
||
|
||
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 | | 0.963575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.052831 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.150350 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.058275 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.049476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.194855
|
||
|
||
Printed all double excitations greater than 0.045074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3251 %
|
||
|
||
Double Excitation Contribution : 4.6749 %
|
||
|
||
||T1||/||T2|| : 4.5156
|
||
|
||
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 | | 0.969589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113306 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.047304 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045458 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060281 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046233 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.045865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.195269
|
||
|
||
Printed all double excitations greater than 0.043243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1761 %
|
||
|
||
Double Excitation Contribution : 3.8239 %
|
||
|
||
||T1||/||T2|| : 5.0151
|
||
|
||
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 | | 0.880444 |
|
||
| 5 3 | 2 1 | 19 | | -0.421956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.078271 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.044133 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196139
|
||
|
||
Printed all double excitations greater than 0.039110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3553555985 9.6697177233
|
||
2 0.8188140987 22.2810650374
|
||
3 1.0434265968 28.3930820200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.925341142326999
|
||
@@ 7 2 -198.461882642134356
|
||
@@ 7 3 -198.237270144091070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2774 % / 1.0095 %
|
||
|
||
||T1||/||T2|| : 8.7580
|
||
|
||
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 | | 0.980331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.024733 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061187 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028732 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6147 % / 1.0352 %
|
||
|
||
||T1||/||T2|| : 7.7207
|
||
|
||
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 | | 0.980541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.054887 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.051894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
|
||
Printed all double excitations greater than 0.025690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4291 % / 0.9078 %
|
||
|
||
||T1||/||T2|| : 8.5907
|
||
|
||
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 | | 0.833991 |
|
||
| 5 3 | 2 1 | 19 | | -0.529442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.033151 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.024715 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.038322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9666178452 26.3030095701
|
||
2 0.9675155147 26.3274363989
|
||
3 1.2743901219 34.6779192410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.314078895669439
|
||
@@ 8 2 -198.313181226204222
|
||
@@ 8 3 -198.006306618956444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8737 %
|
||
|
||
Double Excitation Contribution : 4.1263 %
|
||
|
||
||T1||/||T2|| : 4.8203
|
||
|
||
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 | | -0.690043 |
|
||
| 3 6 | 1 1 | 24 | | 0.690083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080308 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.080303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195830
|
||
|
||
Printed all double excitations greater than 0.040626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6944 %
|
||
|
||
Double Excitation Contribution : 4.3056 %
|
||
|
||
||T1||/||T2|| : 4.7144
|
||
|
||
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 | | 0.689825 |
|
||
| 3 6 | 1 1 | 24 | | 0.689946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080729 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195647
|
||
|
||
Printed all double excitations greater than 0.041500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8281 %
|
||
|
||
Double Excitation Contribution : 6.1719 %
|
||
|
||
||T1||/||T2|| : 3.8990
|
||
|
||
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 | | 0.684556 |
|
||
| 7 2 | 1 1 | 7 | | 0.684043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.050336 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.050372 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.107274 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.107360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.193730
|
||
|
||
Printed all double excitations greater than 0.049687
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9434334605 25.6721303694
|
||
2 0.9671939503 26.3186861877
|
||
3 1.2603031176 34.2945923537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.337263280407058
|
||
@@ 8 2 -198.313502790556868
|
||
@@ 8 3 -198.020393623290545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5489 % / 0.9382 %
|
||
|
||
||T1||/||T2|| : 8.1391
|
||
|
||
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 | | 0.695913 |
|
||
| 3 6 | 1 1 | 24 | | 0.695911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.038873 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.038873 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.036301 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.036300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6164 % / 1.0654 %
|
||
|
||
||T1||/||T2|| : 7.6459
|
||
|
||
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 | | -0.698843 |
|
||
| 3 6 | 1 1 | 24 | | 0.698844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040692 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.040693 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.038025 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.038025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198311
|
||
|
||
|
||
Printed all double excitations greater than 0.025937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3624 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0221 % / 1.6155 %
|
||
|
||
||T1||/||T2|| : 6.0757
|
||
|
||
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 | | 0.694947 |
|
||
| 7 2 | 1 1 | 7 | | 0.694946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.050497 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.055280 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.050498 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.055281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.197345
|
||
|
||
|
||
Printed all double excitations greater than 0.032481
|
||
|
||
|
||
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 : -199.2806967408767491
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2689384405844351
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2768678172283785
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2785221579926827
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2786619380894422
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2786862475835505
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2786710072757330
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2786675269503007
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2786666035877090
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2786663100357600
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2786662539098756
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2786662163368874
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2786662141777470
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.278666214178
|
||
Final 2-norm of the CC vector function: 1.77534992D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
|
||
Total RSTAR energy: -199.2806967409
|
||
|
||
Total CCSD energy: -199.2786662142
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.6242494541 16.9866917372
|
||
2 0.6327694779 17.2185333795
|
||
3 0.9715523656 26.4372847008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.654416760121165
|
||
@@ 1 2 -198.645896736278445
|
||
@@ 1 3 -198.307113848565677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2998 %
|
||
|
||
Double Excitation Contribution : 99.7002 %
|
||
|
||
||T1||/||T2|| : 0.0548
|
||
|
||
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 | | 0.014943 |
|
||
| 3 3 | 1 1 | 34 | | -0.014943 |
|
||
| 6 6 | 1 1 | 55 | | -0.034071 |
|
||
| 7 7 | 1 1 | 62 | | 0.034071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.613401 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.613401 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.290011 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.290011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.010951
|
||
|
||
Printed all double excitations greater than 0.199700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0903 %
|
||
|
||
Double Excitation Contribution : 98.9097 %
|
||
|
||
||T1||/||T2|| : 0.1050
|
||
|
||
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 | | 0.087050 |
|
||
| 6 6 | 1 1 | 55 | | -0.034229 |
|
||
| 7 7 | 1 1 | 62 | | -0.034229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.603961 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.603961 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.301364 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.301364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.020884
|
||
|
||
Printed all double excitations greater than 0.198907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7221 %
|
||
|
||
Double Excitation Contribution : 21.2779 %
|
||
|
||
||T1||/||T2|| : 1.9235
|
||
|
||
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 | | -0.855103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.112492 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.339868 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.123478 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.123294 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.123294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.177451
|
||
|
||
Printed all double excitations greater than 0.092256
|
||
|
||
--------------------------
|
||
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 0.9259480164 25.1963272318
|
||
2 1.0081143943 27.4321881099
|
||
3 1.0643946740 28.9636524244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.352718197809736
|
||
@@ 1 2 -198.270551819913806
|
||
@@ 1 3 -198.214271540210660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2188 % / 1.4508 %
|
||
|
||
||T1||/||T2|| : 7.6742
|
||
|
||
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 | | 0.935741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.051436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
|
||
Printed all single excitations greater than 0.198323
|
||
|
||
|
||
Printed all double excitations greater than 0.025843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3069 % / 0.5766 %
|
||
|
||
||T1||/||T2|| : 10.5915
|
||
|
||
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 | | 0.442731 |
|
||
| 2 2 | 1 1 | 27 | | 0.412332 |
|
||
| 3 3 | 1 1 | 34 | | 0.412332 |
|
||
| 6 6 | 1 1 | 55 | | 0.443566 |
|
||
| 7 7 | 1 1 | 62 | | 0.443566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.004636 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007550 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006687 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | 0.006081 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.004295 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007550 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006687 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | 0.006081 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.004295 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005296 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.014199 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.006494 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.003893 |
|
||
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003821 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009069 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | 0.006559 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | -0.004587 |
|
||
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003821 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009069 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | 0.006559 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | -0.004587 |
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.010662 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.003989 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | -0.005776 |
|
||
| 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | 0.003780 |
|
||
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | -0.012458 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.003989 |
|
||
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | -0.012458 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | -0.005776 |
|
||
| 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | 0.003780 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.004157 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.004157 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.014028 |
|
||
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | -0.003942 |
|
||
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | -0.005983 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.012894 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.015064 |
|
||
| 5 2 6 1 | 2 1 1 2 | 39 8 | (+) 3095 | 0.003963 |
|
||
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | -0.005276 |
|
||
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | 0.005312 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.008238 |
|
||
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | 0.003772 |
|
||
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | -0.004103 |
|
||
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | 0.004103 |
|
||
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | -0.006169 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | 0.004286 |
|
||
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | -0.003942 |
|
||
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | -0.005983 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.012894 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.015064 |
|
||
| 5 3 7 1 | 2 1 1 2 | 42 8 | (+) 4700 | 0.003963 |
|
||
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | -0.005276 |
|
||
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | 0.005312 |
|
||
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | 0.004103 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.008238 |
|
||
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | 0.003772 |
|
||
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | 0.004103 |
|
||
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | -0.006169 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | 0.004286 |
|
||
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | 0.006843 |
|
||
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | 0.006843 |
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.015056 |
|
||
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | 0.006234 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.016672 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | 0.005993 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.012268 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.015188 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | -0.005318 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | 0.006640 |
|
||
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | 0.005993 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.012268 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.015188 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | -0.005318 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | 0.006640 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014682 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006929 |
|
||
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | 0.008204 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.015024 |
|
||
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | 0.007963 |
|
||
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | 0.008204 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.015024 |
|
||
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | 0.007963 |
|
||
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | -0.005423 |
|
||
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004374 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004420 |
|
||
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004374 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004420 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.008735 |
|
||
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | -0.004558 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.009858 |
|
||
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | 0.006845 |
|
||
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | -0.004558 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.009858 |
|
||
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | 0.006845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.003760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1834 % / 0.7327 %
|
||
|
||
||T1||/||T2|| : 10.4004
|
||
|
||
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 | | -0.465867 |
|
||
| 3 3 | 1 1 | 34 | | 0.465867 |
|
||
| 6 6 | 1 1 | 55 | | -0.526133 |
|
||
| 7 7 | 1 1 | 62 | | 0.526133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.020409 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.019590 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.019590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2261297662 6.1533039493
|
||
2 0.9320969672 25.3636486963
|
||
3 1.0254980319 27.9052209532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.052536447980287
|
||
@@ 2 2 -198.346569246947098
|
||
@@ 2 3 -198.253168182255791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8550 %
|
||
|
||
Double Excitation Contribution : 5.1450 %
|
||
|
||
||T1||/||T2|| : 4.2938
|
||
|
||
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 | | 0.962007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159702 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046990 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.046884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194787
|
||
|
||
Printed all double excitations greater than 0.045365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6857 %
|
||
|
||
Double Excitation Contribution : 5.3143 %
|
||
|
||
||T1||/||T2|| : 4.2210
|
||
|
||
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 | | 0.197329 |
|
||
| 5 6 | 2 1 | 39 | | 0.940131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058430 |
|
||
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.047661 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.084311 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.048077 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.057265 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.048195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.046106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2582 %
|
||
|
||
Double Excitation Contribution : 7.7418 %
|
||
|
||
||T1||/||T2|| : 3.4521
|
||
|
||
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 | | 0.940704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.060361 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.064180 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.178972 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.058670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.192102
|
||
|
||
Printed all double excitations greater than 0.055648
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1747090719 4.7540756801
|
||
2 0.9038567649 24.5951937015
|
||
3 1.0015566239 27.2537420999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.103957142288465
|
||
@@ 2 2 -198.374809449241582
|
||
@@ 2 3 -198.277109590315803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 1.0704 %
|
||
|
||
||T1||/||T2|| : 8.8257
|
||
|
||
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 | | 0.978904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.063210 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3304 % / 1.1466 %
|
||
|
||
||T1||/||T2|| : 8.1674
|
||
|
||
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 | | 0.376529 |
|
||
| 5 6 | 2 1 | 39 | | 0.900936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.027675 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.033997 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.039463 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.026940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7480 % / 2.5812 %
|
||
|
||
||T1||/||T2|| : 5.3886
|
||
|
||
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 | | 0.896319 |
|
||
| 5 6 | 2 1 | 39 | | -0.339205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059156 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.080089 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.093812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.196643
|
||
|
||
|
||
Printed all double excitations greater than 0.036492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2261297662 6.1533039493
|
||
2 0.9320969672 25.3636486963
|
||
3 1.0254980319 27.9052209532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.052536447980287
|
||
@@ 3 2 -198.346569246947098
|
||
@@ 3 3 -198.253168182255791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8550 %
|
||
|
||
Double Excitation Contribution : 5.1450 %
|
||
|
||
||T1||/||T2|| : 4.2938
|
||
|
||
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 | | 0.962007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046990 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.046884 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194787
|
||
|
||
Printed all double excitations greater than 0.045365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6857 %
|
||
|
||
Double Excitation Contribution : 5.3143 %
|
||
|
||
||T1||/||T2|| : 4.2210
|
||
|
||
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 | | 0.197329 |
|
||
| 5 7 | 2 1 | 42 | | 0.940131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058430 |
|
||
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.047661 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.084311 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.048077 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.048195 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.057265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.046106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2582 %
|
||
|
||
Double Excitation Contribution : 7.7418 %
|
||
|
||
||T1||/||T2|| : 3.4521
|
||
|
||
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 | | 0.940704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.060361 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.064180 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.178972 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.058670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.192102
|
||
|
||
Printed all double excitations greater than 0.055648
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1747090719 4.7540756801
|
||
2 0.9038567649 24.5951937015
|
||
3 1.0015566239 27.2537420999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.103957142288465
|
||
@@ 3 2 -198.374809449241582
|
||
@@ 3 3 -198.277109590315803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 1.0704 %
|
||
|
||
||T1||/||T2|| : 8.8257
|
||
|
||
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 | | 0.978904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.063210 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3304 % / 1.1466 %
|
||
|
||
||T1||/||T2|| : 8.1674
|
||
|
||
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 | | 0.376529 |
|
||
| 5 7 | 2 1 | 42 | | 0.900936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.027675 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.033997 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.039463 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.026940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7480 % / 2.5812 %
|
||
|
||
||T1||/||T2|| : 5.3886
|
||
|
||
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 | | 0.896319 |
|
||
| 5 7 | 2 1 | 42 | | -0.339205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059156 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.080089 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.093812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.196643
|
||
|
||
|
||
Printed all double excitations greater than 0.036492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6242493825 16.9866897888
|
||
2 1.1010525873 29.9611649875
|
||
3 1.1036532446 30.0319324726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.654416831723665
|
||
@@ 4 2 -198.177613626912375
|
||
@@ 4 3 -198.175012969604722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1560 %
|
||
|
||
Double Excitation Contribution : 99.8440 %
|
||
|
||
||T1||/||T2|| : 0.0395
|
||
|
||
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 | | 0.010774 |
|
||
| 3 2 | 1 1 | 7 | | 0.010774 |
|
||
| 6 7 | 1 1 | 31 | | -0.024573 |
|
||
| 7 6 | 1 1 | 24 | | -0.024573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.884924 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.418394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.007898
|
||
|
||
Printed all double excitations greater than 0.199844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9223 %
|
||
|
||
Double Excitation Contribution : 3.0777 %
|
||
|
||
||T1||/||T2|| : 5.6118
|
||
|
||
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 | | 0.426368 |
|
||
| 3 2 | 1 1 | 7 | | -0.426368 |
|
||
| 6 7 | 1 1 | 31 | | 0.549330 |
|
||
| 7 6 | 1 1 | 24 | | -0.549330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.042221 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.042221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
Printed all double excitations greater than 0.035087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0549 %
|
||
|
||
Double Excitation Contribution : 5.9451 %
|
||
|
||
||T1||/||T2|| : 3.9775
|
||
|
||
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 | | 0.424872 |
|
||
| 3 2 | 1 1 | 7 | | 0.424872 |
|
||
| 6 7 | 1 1 | 31 | | 0.537512 |
|
||
| 7 6 | 1 1 | 24 | | 0.537512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.144254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.193964
|
||
|
||
Printed all double excitations greater than 0.048765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6077058777 16.5365181255
|
||
2 1.0643930477 28.9636081723
|
||
3 1.0904568121 29.6728392779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.670960336448360
|
||
@@ 4 2 -198.214273166443519
|
||
@@ 4 3 -198.188209402096248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 99.2827 %
|
||
|
||
||T1||/||T2|| : 0.0773
|
||
|
||
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 | | -0.017210 |
|
||
| 3 2 | 1 1 | 7 | | 0.017210 |
|
||
| 6 7 | 1 1 | 31 | | 0.049267 |
|
||
| 7 6 | 1 1 | 24 | | -0.049267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.903366 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.368154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.015421
|
||
|
||
|
||
Printed all double excitations greater than 0.199405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1837 % / 0.7324 %
|
||
|
||
||T1||/||T2|| : 10.4003
|
||
|
||
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 | | 0.465875 |
|
||
| 3 2 | 1 1 | 7 | | 0.465875 |
|
||
| 6 7 | 1 1 | 31 | | 0.526125 |
|
||
| 7 6 | 1 1 | 24 | | 0.526125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.019565 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.019565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1622 % / 8.5713 %
|
||
|
||
||T1||/||T2|| : 3.2327
|
||
|
||
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 | | -0.454934 |
|
||
| 3 2 | 1 1 | 7 | | 0.454934 |
|
||
| 6 7 | 1 1 | 31 | | -0.498232 |
|
||
| 7 6 | 1 1 | 24 | | 0.498232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.088584 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.250853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.191067
|
||
|
||
|
||
Printed all double excitations greater than 0.059105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6226989482 16.9445003263
|
||
2 0.9743983572 26.5147280712
|
||
3 1.0520886054 28.6287872641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.655967265987812
|
||
@@ 5 2 -198.304267856981483
|
||
@@ 5 3 -198.226577608792240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5887 %
|
||
|
||
Double Excitation Contribution : 4.4113 %
|
||
|
||
||T1||/||T2|| : 4.6550
|
||
|
||
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 | | 0.202785 |
|
||
| 3 7 | 1 1 | 63 | | 0.202785 |
|
||
| 5 1 | 1 2 | 15 | | 0.917261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.117801 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.046909 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.046909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195539
|
||
|
||
Printed all double excitations greater than 0.042006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2675 %
|
||
|
||
Double Excitation Contribution : 4.7325 %
|
||
|
||
||T1||/||T2|| : 4.4867
|
||
|
||
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 | | 0.685333 |
|
||
| 3 7 | 1 1 | 63 | | -0.685333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.075442 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.075442 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062281 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062281 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.049245 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.049245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195210
|
||
|
||
Printed all double excitations greater than 0.043509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8889 %
|
||
|
||
Double Excitation Contribution : 12.1111 %
|
||
|
||
||T1||/||T2|| : 2.6939
|
||
|
||
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 | | 0.557625 |
|
||
| 3 7 | 1 1 | 63 | | 0.557625 |
|
||
| 5 1 | 1 1 | 1 | | -0.257640 |
|
||
| 5 1 | 1 2 | 15 | | -0.204409 |
|
||
| 5 1 | 2 2 | 16 | | -0.372590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.075755 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.075755 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.097440 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.163595 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.163595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.187498
|
||
|
||
Printed all double excitations greater than 0.069602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3473642272 9.4522614484
|
||
2 0.6863863453 18.6775225576
|
||
3 0.6889390452 18.7469850573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.931301986932908
|
||
@@ 5 2 -198.592279868909770
|
||
@@ 5 3 -198.589727168937458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 0.4563 %
|
||
|
||
||T1||/||T2|| : 13.1359
|
||
|
||
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 | | 0.977825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004046 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009480 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011574 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008079 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005363 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004128 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003228 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008444 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003491 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004931 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013789 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004635 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004621 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004621 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013394 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006527 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005472 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006352 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006352 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010016 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005621 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003390 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003390 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.010496 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008950 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006440 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003760 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008444 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008255 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004787 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004298 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004207 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005602 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006966 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003145 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003707 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004298 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004207 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003922 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005602 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006966 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003145 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003707 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003871 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006438 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003186 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005705 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003124 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003871 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006438 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005149 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003337 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005164 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003510 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004535 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003043 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003712 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003337 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005164 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003510 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004535 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003043 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003712 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003579 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003222 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003291 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003218 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006404 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003898 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005488 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003080 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004392 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003745 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004727 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004523 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003461 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003397 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007951 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010277 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003898 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005488 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003080 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004392 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003745 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004727 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004523 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003461 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003397 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007951 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010277 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003268 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003268 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007944 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003072 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003072 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004430 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004107 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009358 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003059 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004994 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003488 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005443 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003684 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005495 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006040 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004205 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003268 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003268 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003072 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007944 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003072 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004430 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004107 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009358 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003059 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004994 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003488 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005443 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003684 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005495 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006040 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.003036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1192 % / 98.6576 %
|
||
|
||
||T1||/||T2|| : 0.1113
|
||
|
||
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 | | 0.072001 |
|
||
| 3 7 | 1 1 | 63 | | -0.072001 |
|
||
| 6 2 | 1 1 | 29 | | -0.026035 |
|
||
| 7 3 | 1 1 | 36 | | 0.026035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.689646 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.022120
|
||
|
||
|
||
Printed all double excitations greater than 0.198773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1144 % / 98.1876 %
|
||
|
||
||T1||/||T2|| : 0.1314
|
||
|
||
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 | | -0.080183 |
|
||
| 3 7 | 1 1 | 63 | | -0.080183 |
|
||
| 5 1 | 1 1 | 1 | | -0.035572 |
|
||
| 5 1 | 1 2 | 15 | | -0.035160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.687852 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.687852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.026061
|
||
|
||
|
||
Printed all double excitations greater than 0.198295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3804530137 10.3526531290
|
||
2 0.8488912708 23.0995065235
|
||
3 0.9521368079 25.9089605000
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.898213200501345
|
||
@@ 6 2 -198.429774943330699
|
||
@@ 6 3 -198.326529406284379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1761 %
|
||
|
||
Double Excitation Contribution : 9.8239 %
|
||
|
||
||T1||/||T2|| : 3.0297
|
||
|
||
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 | | 0.938333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.253120 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.065026 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.063988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.189922
|
||
|
||
Printed all double excitations greater than 0.062686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3133 %
|
||
|
||
Double Excitation Contribution : 4.6867 %
|
||
|
||
||T1||/||T2|| : 4.5097
|
||
|
||
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 | | 0.965718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.105568 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.053359 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047453 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.052243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195257
|
||
|
||
Printed all double excitations greater than 0.043298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1921 %
|
||
|
||
Double Excitation Contribution : 88.8079 %
|
||
|
||
||T1||/||T2|| : 0.3550
|
||
|
||
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 | | 0.196463 |
|
||
| 5 2 | 1 1 | 15 | | 0.240084 |
|
||
| 5 2 | 2 1 | 16 | | -0.100870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.894208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.066909
|
||
|
||
Printed all double excitations greater than 0.188476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3485810969 9.4853741564
|
||
2 0.8259859082 22.4762199003
|
||
3 0.8833928711 24.0383428252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.930085117265349
|
||
@@ 6 2 -198.452680305968215
|
||
@@ 6 3 -198.395273343029629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 1.6979 %
|
||
|
||
||T1||/||T2|| : 7.2409
|
||
|
||
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 | | 0.976463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.029089 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.097210 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4094 % / 1.3130 %
|
||
|
||
||T1||/||T2|| : 7.5537
|
||
|
||
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 | | 0.973437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052151 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.053245 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
|
||
Printed all double excitations greater than 0.026248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5199 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2953 % / 76.1849 %
|
||
|
||
||T1||/||T2|| : 0.5236
|
||
|
||
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 | | -0.098618 |
|
||
| 1 6 | 2 1 | 40 | | 0.289005 |
|
||
| 5 2 | 1 1 | 15 | | 0.303581 |
|
||
| 5 2 | 2 1 | 16 | | -0.118728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.828099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
|
||
Printed all single excitations greater than 0.092779
|
||
|
||
|
||
Printed all double excitations greater than 0.177178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3804530137 10.3526531290
|
||
2 0.8488912708 23.0995065235
|
||
3 0.9521368079 25.9089605000
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.898213200501345
|
||
@@ 7 2 -198.429774943330699
|
||
@@ 7 3 -198.326529406284379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1761 %
|
||
|
||
Double Excitation Contribution : 9.8239 %
|
||
|
||
||T1||/||T2|| : 3.0297
|
||
|
||
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 | | 0.938333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.065026 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.253120 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.063988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.189922
|
||
|
||
Printed all double excitations greater than 0.062686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3133 %
|
||
|
||
Double Excitation Contribution : 4.6867 %
|
||
|
||
||T1||/||T2|| : 4.5097
|
||
|
||
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 | | 0.965718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.105568 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.053359 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047453 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.052243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195257
|
||
|
||
Printed all double excitations greater than 0.043298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1921 %
|
||
|
||
Double Excitation Contribution : 88.8079 %
|
||
|
||
||T1||/||T2|| : 0.3550
|
||
|
||
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 | | 0.196463 |
|
||
| 5 3 | 1 1 | 18 | | 0.240084 |
|
||
| 5 3 | 2 1 | 19 | | -0.100870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.894208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.066909
|
||
|
||
Printed all double excitations greater than 0.188476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3485810969 9.4853741564
|
||
2 0.8259859082 22.4762199003
|
||
3 0.8833928711 24.0383428252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.930085117265349
|
||
@@ 7 2 -198.452680305968215
|
||
@@ 7 3 -198.395273343029629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 1.6979 %
|
||
|
||
||T1||/||T2|| : 7.2409
|
||
|
||
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 | | 0.976463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.029089 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.097210 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4094 % / 1.3130 %
|
||
|
||
||T1||/||T2|| : 7.5537
|
||
|
||
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 | | 0.973437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052151 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.053245 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
|
||
Printed all double excitations greater than 0.026248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5199 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2953 % / 76.1849 %
|
||
|
||
||T1||/||T2|| : 0.5236
|
||
|
||
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 | | -0.098618 |
|
||
| 1 7 | 2 1 | 43 | | 0.289005 |
|
||
| 5 3 | 1 1 | 18 | | 0.303581 |
|
||
| 5 3 | 2 1 | 19 | | -0.118728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.828099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
|
||
Printed all single excitations greater than 0.092779
|
||
|
||
|
||
Printed all double excitations greater than 0.177178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6830910617 18.5878533292
|
||
2 0.9743997632 26.5147663313
|
||
3 0.9750297472 26.5319090671
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.595575152518194
|
||
@@ 8 2 -198.304266450950990
|
||
@@ 8 3 -198.303636466982312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2842 %
|
||
|
||
Double Excitation Contribution : 99.7158 %
|
||
|
||
||T1||/||T2|| : 0.0534
|
||
|
||
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 | | 0.034226 |
|
||
| 3 6 | 1 1 | 24 | | -0.034226 |
|
||
| 6 3 | 1 1 | 14 | | -0.013772 |
|
||
| 7 2 | 1 1 | 7 | | 0.013772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.693296 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.010662
|
||
|
||
Printed all double excitations greater than 0.199716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2679 %
|
||
|
||
Double Excitation Contribution : 4.7321 %
|
||
|
||
||T1||/||T2|| : 4.4869
|
||
|
||
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 | | 0.685333 |
|
||
| 3 6 | 1 1 | 24 | | 0.685333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.075436 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.075436 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049253 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.049253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195211
|
||
|
||
Printed all double excitations greater than 0.043507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9129 %
|
||
|
||
Double Excitation Contribution : 4.0871 %
|
||
|
||
||T1||/||T2|| : 4.8443
|
||
|
||
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 | | -0.686915 |
|
||
| 3 6 | 1 1 | 24 | | 0.686915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.076193 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.076193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195870
|
||
|
||
Printed all double excitations greater than 0.040433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6863864175 18.6775245232
|
||
2 0.9499118357 25.8484159269
|
||
3 0.9716444512 26.4397904768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.592279796674774
|
||
@@ 8 2 -198.328754378475111
|
||
@@ 8 3 -198.307021762986267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1191 % / 98.6578 %
|
||
|
||
||T1||/||T2|| : 0.1113
|
||
|
||
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 | | -0.071998 |
|
||
| 3 6 | 1 1 | 24 | | -0.071998 |
|
||
| 6 3 | 1 1 | 14 | | 0.026033 |
|
||
| 7 2 | 1 1 | 7 | | 0.026033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.689648 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.689648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.022119
|
||
|
||
|
||
Printed all double excitations greater than 0.198773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3517 % / 0.9591 %
|
||
|
||
||T1||/||T2|| : 8.6769
|
||
|
||
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 | | 0.691854 |
|
||
| 3 6 | 1 1 | 24 | | 0.691854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.037844 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.037844 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.029457 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.029457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3944 % / 1.7873 %
|
||
|
||
||T1||/||T2|| : 6.6958
|
||
|
||
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 | | -0.693283 |
|
||
| 3 6 | 1 1 | 24 | | 0.693283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.037891 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.037891 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.057875 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.057875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197806
|
||
|
||
|
||
Printed all double excitations greater than 0.029542
|
||
|
||
|
||
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 : -199.2786662141777470
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2952996262470720
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2943616542985978
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2951326075067300
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2951912477326744
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2951710047804283
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2951702022689631
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2951710910108716
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2951703862087811
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2951705584587216
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2951704679413751
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2951705040029253
|
||
Iter. 12: Coupled cluster CC3 energy : -199.2951705065120223
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.295170506512
|
||
Final 2-norm of the CC vector function: 1.49735439D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
|
||
Total RSTAR energy: -199.2786662142
|
||
|
||
Total CC3 energy: -199.2951705065
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.971552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4612825653 12.5521371142
|
||
2 0.4776460421 12.9974099670
|
||
3 0.8981138901 24.4389221291
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.833887941196480
|
||
@@ 1 2 -198.817524464447132
|
||
@@ 1 3 -198.397056616363471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1567 %
|
||
|
||
Double Excitation Contribution : 99.8433 %
|
||
|
||
||T1||/||T2|| : 0.0396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.009737 |
|
||
| 3 3 | 1 1 | 34 | | -0.009737 |
|
||
| 6 6 | 1 1 | 55 | | -0.024221 |
|
||
| 7 7 | 1 1 | 62 | | 0.024221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.634103 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.634103 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.242207 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.242207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.007918
|
||
|
||
Printed all double excitations greater than 0.199843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6009 %
|
||
|
||
Double Excitation Contribution : 99.3991 %
|
||
|
||
||T1||/||T2|| : 0.0777
|
||
|
||
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 | | 0.064886 |
|
||
| 6 6 | 1 1 | 55 | | -0.024388 |
|
||
| 7 7 | 1 1 | 62 | | -0.024388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.618523 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.618523 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.272053 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.272053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.015503
|
||
|
||
Printed all double excitations greater than 0.199398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.7775 %
|
||
|
||
Double Excitation Contribution : 49.2225 %
|
||
|
||
||T1||/||T2|| : 1.0157
|
||
|
||
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 | | -0.693127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.482816 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.145215 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.287619 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.287619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.142517
|
||
|
||
Printed all double excitations greater than 0.140318
|
||
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= 0.898114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463648 12.616493
|
||
2 0.479796 13.055917
|
||
3 0.899903 24.487615
|
||
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= 0.899903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463593 12.615009
|
||
2 0.479747 13.054567
|
||
3 0.899875 24.486852
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.395295237179084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1586 %
|
||
|
||
Double Excitation Contribution : 99.8414 %
|
||
|
||
||T1||/||T2|| : 0.0399
|
||
|
||
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 | | 0.009810 |
|
||
| 3 3 | 1 1 | 34 | | -0.009810 |
|
||
| 6 6 | 1 1 | 55 | | -0.024382 |
|
||
| 7 7 | 1 1 | 62 | | 0.024382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.633417 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.633417 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.243704 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.243704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.007965
|
||
|
||
Printed all double excitations greater than 0.199841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6036 %
|
||
|
||
Double Excitation Contribution : 99.3964 %
|
||
|
||
||T1||/||T2|| : 0.0779
|
||
|
||
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 | | 0.064963 |
|
||
| 6 6 | 1 1 | 55 | | -0.024524 |
|
||
| 7 7 | 1 1 | 62 | | -0.024524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.617994 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.617994 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.273076 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.273076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.015538
|
||
|
||
Printed all double excitations greater than 0.199396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.4409 %
|
||
|
||
Double Excitation Contribution : 48.5591 %
|
||
|
||
||T1||/||T2|| : 1.0292
|
||
|
||
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 | | -0.697606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.482545 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.145682 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.282573 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.282573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.143445
|
||
|
||
Printed all double excitations greater than 0.139369
|
||
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= 0.479747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475623 12.942357
|
||
2 0.490775 13.354657
|
||
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= 0.490775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475333 12.934478
|
||
2 0.490509 13.347426
|
||
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= 0.490509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475340 12.934662
|
||
2 0.490515 13.347595
|
||
|
||
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 -198.804655404158666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1672 %
|
||
|
||
Double Excitation Contribution : 99.8328 %
|
||
|
||
||T1||/||T2|| : 0.0409
|
||
|
||
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 | | 0.010218 |
|
||
| 3 3 | 1 1 | 34 | | -0.010218 |
|
||
| 6 6 | 1 1 | 55 | | -0.025074 |
|
||
| 7 7 | 1 1 | 62 | | 0.025074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630251 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630251 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.250575 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.250575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.008177
|
||
|
||
Printed all double excitations greater than 0.199833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6179 %
|
||
|
||
Double Excitation Contribution : 99.3821 %
|
||
|
||
||T1||/||T2|| : 0.0788
|
||
|
||
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 | | 0.065415 |
|
||
| 6 6 | 1 1 | 55 | | -0.025178 |
|
||
| 7 7 | 1 1 | 62 | | -0.025178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615555 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615555 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.277752 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.277752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.015721
|
||
|
||
Printed all double excitations greater than 0.199381
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475737 12.945475
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475727 12.945203
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.819443024402204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1675 %
|
||
|
||
Double Excitation Contribution : 99.8325 %
|
||
|
||
||T1||/||T2|| : 0.0410
|
||
|
||
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 | | 0.010222 |
|
||
| 3 3 | 1 1 | 34 | | -0.010222 |
|
||
| 6 6 | 1 1 | 55 | | -0.025102 |
|
||
| 7 7 | 1 1 | 62 | | 0.025102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630157 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630157 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.250764 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.250764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.008184
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
|
||
--------------------------
|
||
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= 1.064395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9223266950 25.0977860640
|
||
2 1.0077655069 27.4226944009
|
||
3 1.0639077867 28.9504035478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.372843811540747
|
||
@@ 1 2 -198.287404999645673
|
||
@@ 1 3 -198.231262719814453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2837 % / 1.8973 %
|
||
|
||
||T1||/||T2|| : 6.6971
|
||
|
||
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 | | 0.937488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059588 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029613 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.197807
|
||
|
||
|
||
Printed all double excitations greater than 0.029536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 0.7712 %
|
||
|
||
||T1||/||T2|| : 9.2992
|
||
|
||
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 | | 0.451096 |
|
||
| 2 2 | 1 1 | 27 | | 0.414828 |
|
||
| 3 3 | 1 1 | 34 | | 0.414828 |
|
||
| 6 6 | 1 1 | 55 | | 0.439161 |
|
||
| 7 7 | 1 1 | 62 | | 0.439161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021522 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.9767 %
|
||
|
||
||T1||/||T2|| : 9.0678
|
||
|
||
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 | | -0.473434 |
|
||
| 3 3 | 1 1 | 34 | | 0.473434 |
|
||
| 6 6 | 1 1 | 55 | | -0.517953 |
|
||
| 7 7 | 1 1 | 62 | | 0.517953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.022422 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022649 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022649 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025859 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021923
|
||
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= 1.063908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922327 25.097787
|
||
2 1.007765 27.422684
|
||
3 1.063907 28.950389
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.231263239291764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2837 % / 1.8973 %
|
||
|
||
||T1||/||T2|| : 6.6971
|
||
|
||
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 | | 0.937487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059588 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029613 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.197807
|
||
|
||
|
||
Printed all double excitations greater than 0.029536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 0.7712 %
|
||
|
||
||T1||/||T2|| : 9.2992
|
||
|
||
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 | | 0.451096 |
|
||
| 2 2 | 1 1 | 27 | | 0.414828 |
|
||
| 3 3 | 1 1 | 34 | | 0.414828 |
|
||
| 6 6 | 1 1 | 55 | | 0.439161 |
|
||
| 7 7 | 1 1 | 62 | | 0.439161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021522 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.9767 %
|
||
|
||
||T1||/||T2|| : 9.0678
|
||
|
||
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 | | -0.473434 |
|
||
| 3 3 | 1 1 | 34 | | 0.473434 |
|
||
| 6 6 | 1 1 | 55 | | -0.517953 |
|
||
| 7 7 | 1 1 | 62 | | 0.517953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.022422 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022649 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022649 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025859 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021923
|
||
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= 1.007765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922442 25.100911
|
||
2 1.007773 27.422899
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.287397489420925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2827 % / 1.8906 %
|
||
|
||
||T1||/||T2|| : 6.7093
|
||
|
||
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 | | 0.937421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059483 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029520 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.197815
|
||
|
||
|
||
Printed all double excitations greater than 0.029484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3710 % / 0.7687 %
|
||
|
||
||T1||/||T2|| : 9.3139
|
||
|
||
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 | | 0.450999 |
|
||
| 2 2 | 1 1 | 27 | | 0.414801 |
|
||
| 3 3 | 1 1 | 34 | | 0.414801 |
|
||
| 6 6 | 1 1 | 55 | | 0.439166 |
|
||
| 7 7 | 1 1 | 62 | | 0.439166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021452 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021351
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.922442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922606 25.105390
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.922606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922606 25.105390
|
||
|
||
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 -198.372564385345925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 1.8808 %
|
||
|
||
||T1||/||T2|| : 6.7275
|
||
|
||
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 | | 0.937324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.197826
|
||
|
||
|
||
Printed all double excitations greater than 0.029406
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.025498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2229203303 6.0659707569
|
||
2 0.9283662386 25.2621304056
|
||
3 0.9451696368 25.7193741317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.072250176179722
|
||
@@ 2 2 -198.366804267930519
|
||
@@ 2 3 -198.350000869669515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2577 %
|
||
|
||
Double Excitation Contribution : 6.7423 %
|
||
|
||
||T1||/||T2|| : 3.7191
|
||
|
||
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 | | 0.953640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.194305 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193140
|
||
|
||
Printed all double excitations greater than 0.051932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3519 %
|
||
|
||
Double Excitation Contribution : 11.6481 %
|
||
|
||
||T1||/||T2|| : 2.7541
|
||
|
||
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 | | 0.912634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.082637 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074083 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.213027 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.075552 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.187991
|
||
|
||
Printed all double excitations greater than 0.068259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9370 %
|
||
|
||
Double Excitation Contribution : 94.0630 %
|
||
|
||
||T1||/||T2|| : 0.2512
|
||
|
||
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 | | 0.061759 |
|
||
| 5 6 | 1 1 | 38 | | 0.181065 |
|
||
| 5 6 | 2 1 | 39 | | 0.127325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.228815 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.906116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.048732
|
||
|
||
Printed all double excitations greater than 0.193972
|
||
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= 0.945170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223063 6.069864
|
||
2 0.928449 25.264391
|
||
3 0.947505 25.782917
|
||
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= 0.947505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223060 6.069771
|
||
2 0.928450 25.264410
|
||
3 0.947437 25.781079
|
||
|
||
Converged root to diff. 0.000068 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.347733272095837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2867 %
|
||
|
||
Double Excitation Contribution : 6.7133 %
|
||
|
||
||T1||/||T2|| : 3.7277
|
||
|
||
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 | | 0.953802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.193723 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193170
|
||
|
||
Printed all double excitations greater than 0.051820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3763 %
|
||
|
||
Double Excitation Contribution : 10.6237 %
|
||
|
||
||T1||/||T2|| : 2.9005
|
||
|
||
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 | | 0.917683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.076520 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074273 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.188576 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.079307 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071448 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.065617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.189078
|
||
|
||
Printed all double excitations greater than 0.065188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6556 %
|
||
|
||
Double Excitation Contribution : 94.3444 %
|
||
|
||
||T1||/||T2|| : 0.2448
|
||
|
||
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 | | 0.063210 |
|
||
| 5 6 | 1 1 | 38 | | 0.179753 |
|
||
| 5 6 | 2 1 | 39 | | 0.117156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.230234 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.907461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.047563
|
||
|
||
Printed all double excitations greater than 0.194262
|
||
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= 0.928450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223093 6.070673
|
||
2 0.928467 25.264861
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.366703926574530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2935 %
|
||
|
||
Double Excitation Contribution : 6.7065 %
|
||
|
||
||T1||/||T2|| : 3.7297
|
||
|
||
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 | | 0.953839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.193584 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193177
|
||
|
||
Printed all double excitations greater than 0.051794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5732 %
|
||
|
||
Double Excitation Contribution : 10.4268 %
|
||
|
||
||T1||/||T2|| : 2.9310
|
||
|
||
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 | | 0.918578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.075257 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074325 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.183557 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080021 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071349 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.065606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.189286
|
||
|
||
Printed all double excitations greater than 0.064581
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224232 6.101666
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224231 6.101628
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.070939811422079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5059 %
|
||
|
||
Double Excitation Contribution : 6.4941 %
|
||
|
||
||T1||/||T2|| : 3.7945
|
||
|
||
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 | | 0.955022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.189272 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193397
|
||
|
||
Printed all double excitations greater than 0.050967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.001557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1733422122 4.7168815359
|
||
2 0.8955159934 24.3682297625
|
||
3 0.9017327562 24.5373964848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.121828294313872
|
||
@@ 2 2 -198.399654513115252
|
||
@@ 2 3 -198.393437750272057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.3783 %
|
||
|
||
||T1||/||T2|| : 7.8447
|
||
|
||
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 | | 0.976953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.077100 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025400 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.7485 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7299 % / 66.5215 %
|
||
|
||
||T1||/||T2|| : 0.6663
|
||
|
||
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 | | 0.237477 |
|
||
| 5 6 | 1 1 | 38 | | 0.245544 |
|
||
| 5 6 | 2 1 | 39 | | 0.400127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.773661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
|
||
Printed all single excitations greater than 0.110903
|
||
|
||
|
||
Printed all double excitations greater than 0.166435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5054 % / 5.6841 %
|
||
|
||
||T1||/||T2|| : 3.8931
|
||
|
||
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 | | 0.347323 |
|
||
| 5 6 | 2 1 | 39 | | 0.889806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.052845 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.193527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.193712
|
||
|
||
|
||
Printed all double excitations greater than 0.049757
|
||
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= 0.901733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173486 4.720793
|
||
2 0.898111 24.438833
|
||
3 0.902157 24.548933
|
||
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= 0.902157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173486 4.720791
|
||
2 0.898102 24.438592
|
||
3 0.902155 24.548882
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.393015665396149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2202 % / 1.3708 %
|
||
|
||
||T1||/||T2|| : 7.8648
|
||
|
||
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 | | 0.977013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.076787 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025350 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.0867 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2023 % / 49.7110 %
|
||
|
||
||T1||/||T2|| : 0.9624
|
||
|
||
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 | | 0.293647 |
|
||
| 5 6 | 1 1 | 38 | | 0.244468 |
|
||
| 5 6 | 2 1 | 39 | | 0.556334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.665578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.138689
|
||
|
||
|
||
Printed all double excitations greater than 0.144102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.4271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7216 % / 13.8513 %
|
||
|
||
||T1||/||T2|| : 2.4212
|
||
|
||
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 | | 0.317966 |
|
||
| 5 6 | 2 1 | 39 | | 0.854122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.079561 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.336004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.184854
|
||
|
||
|
||
Printed all double excitations greater than 0.076349
|
||
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= 0.898102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173486 4.720804
|
||
2 0.898167 24.440376
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.397003199019110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2202 % / 1.3707 %
|
||
|
||
||T1||/||T2|| : 7.8651
|
||
|
||
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 | | 0.977014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.076779 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025350 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.0871 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2023 % / 49.7105 %
|
||
|
||
||T1||/||T2|| : 0.9624
|
||
|
||
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 | | 0.293646 |
|
||
| 5 6 | 1 1 | 38 | | 0.244490 |
|
||
| 5 6 | 2 1 | 39 | | 0.556329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.665575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.138690
|
||
|
||
|
||
Printed all double excitations greater than 0.144101
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174458 4.747235
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174458 4.747234
|
||
|
||
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 -199.120712868302746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2171 % / 1.3264 %
|
||
|
||
||T1||/||T2|| : 7.9868
|
||
|
||
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 | | 0.977365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.074940 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025029 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.025498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2229203303 6.0659707569
|
||
2 0.9283662386 25.2621304056
|
||
3 0.9451696368 25.7193741317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.072250176179722
|
||
@@ 3 2 -198.366804267930519
|
||
@@ 3 3 -198.350000869669515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2577 %
|
||
|
||
Double Excitation Contribution : 6.7423 %
|
||
|
||
||T1||/||T2|| : 3.7191
|
||
|
||
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 | | 0.953640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054061 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.194305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193140
|
||
|
||
Printed all double excitations greater than 0.051932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3519 %
|
||
|
||
Double Excitation Contribution : 11.6481 %
|
||
|
||
||T1||/||T2|| : 2.7541
|
||
|
||
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 | | 0.912634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.082637 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074083 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.075552 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.213027 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.187991
|
||
|
||
Printed all double excitations greater than 0.068259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9370 %
|
||
|
||
Double Excitation Contribution : 94.0630 %
|
||
|
||
||T1||/||T2|| : 0.2512
|
||
|
||
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 | | 0.061759 |
|
||
| 5 7 | 1 1 | 41 | | 0.181065 |
|
||
| 5 7 | 2 1 | 42 | | 0.127325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.228815 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.906116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.048732
|
||
|
||
Printed all double excitations greater than 0.193972
|
||
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= 0.945170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223063 6.069864
|
||
2 0.928449 25.264391
|
||
3 0.947505 25.782917
|
||
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= 0.947505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223060 6.069771
|
||
2 0.928450 25.264410
|
||
3 0.947437 25.781079
|
||
|
||
Converged root to diff. 0.000068 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.347733272095837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2867 %
|
||
|
||
Double Excitation Contribution : 6.7133 %
|
||
|
||
||T1||/||T2|| : 3.7277
|
||
|
||
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 | | 0.953802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053962 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.193723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193170
|
||
|
||
Printed all double excitations greater than 0.051820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3763 %
|
||
|
||
Double Excitation Contribution : 10.6237 %
|
||
|
||
||T1||/||T2|| : 2.9005
|
||
|
||
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 | | 0.917683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.076520 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074273 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.079307 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.188576 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.065617 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.189078
|
||
|
||
Printed all double excitations greater than 0.065188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6556 %
|
||
|
||
Double Excitation Contribution : 94.3444 %
|
||
|
||
||T1||/||T2|| : 0.2448
|
||
|
||
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 | | 0.063210 |
|
||
| 5 7 | 1 1 | 41 | | 0.179753 |
|
||
| 5 7 | 2 1 | 42 | | 0.117156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.230234 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.907461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.047563
|
||
|
||
Printed all double excitations greater than 0.194262
|
||
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= 0.928450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223093 6.070673
|
||
2 0.928467 25.264861
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.366703926574530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2935 %
|
||
|
||
Double Excitation Contribution : 6.7065 %
|
||
|
||
||T1||/||T2|| : 3.7297
|
||
|
||
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 | | 0.953839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053943 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.193584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193177
|
||
|
||
Printed all double excitations greater than 0.051794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5732 %
|
||
|
||
Double Excitation Contribution : 10.4268 %
|
||
|
||
||T1||/||T2|| : 2.9310
|
||
|
||
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 | | 0.918578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.075257 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074325 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080021 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.183557 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.065606 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.189286
|
||
|
||
Printed all double excitations greater than 0.064581
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224232 6.101666
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224231 6.101628
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.070939811422079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5059 %
|
||
|
||
Double Excitation Contribution : 6.4941 %
|
||
|
||
||T1||/||T2|| : 3.7945
|
||
|
||
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 | | 0.955022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053210 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.189272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193397
|
||
|
||
Printed all double excitations greater than 0.050967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.001557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1733422122 4.7168815359
|
||
2 0.8955159934 24.3682297625
|
||
3 0.9017327562 24.5373964848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.121828294313872
|
||
@@ 3 2 -198.399654513115252
|
||
@@ 3 3 -198.393437750272057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.3783 %
|
||
|
||
||T1||/||T2|| : 7.8447
|
||
|
||
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 | | 0.976953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025400 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.077100 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.7485 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7299 % / 66.5215 %
|
||
|
||
||T1||/||T2|| : 0.6663
|
||
|
||
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 | | 0.237477 |
|
||
| 5 7 | 1 1 | 41 | | 0.245544 |
|
||
| 5 7 | 2 1 | 42 | | 0.400127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.773661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
|
||
Printed all single excitations greater than 0.110903
|
||
|
||
|
||
Printed all double excitations greater than 0.166435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5054 % / 5.6841 %
|
||
|
||
||T1||/||T2|| : 3.8931
|
||
|
||
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 | | 0.347323 |
|
||
| 5 7 | 2 1 | 42 | | 0.889806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.052845 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.193527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.193712
|
||
|
||
|
||
Printed all double excitations greater than 0.049757
|
||
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= 0.901733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173486 4.720793
|
||
2 0.898111 24.438833
|
||
3 0.902157 24.548933
|
||
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= 0.902157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173486 4.720791
|
||
2 0.898102 24.438592
|
||
3 0.902155 24.548882
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.393015665396149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2202 % / 1.3708 %
|
||
|
||
||T1||/||T2|| : 7.8648
|
||
|
||
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 | | 0.977013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025350 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.076787 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.0867 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2023 % / 49.7110 %
|
||
|
||
||T1||/||T2|| : 0.9624
|
||
|
||
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 | | 0.293647 |
|
||
| 5 7 | 1 1 | 41 | | 0.244468 |
|
||
| 5 7 | 2 1 | 42 | | 0.556334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.665578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.138689
|
||
|
||
|
||
Printed all double excitations greater than 0.144102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.4271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7216 % / 13.8513 %
|
||
|
||
||T1||/||T2|| : 2.4212
|
||
|
||
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 | | 0.317966 |
|
||
| 5 7 | 2 1 | 42 | | 0.854122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.079561 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.336004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.184854
|
||
|
||
|
||
Printed all double excitations greater than 0.076349
|
||
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= 0.898102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173486 4.720804
|
||
2 0.898167 24.440376
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.397003199019110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2202 % / 1.3707 %
|
||
|
||
||T1||/||T2|| : 7.8651
|
||
|
||
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 | | 0.977014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025350 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.076779 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.0871 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2023 % / 49.7105 %
|
||
|
||
||T1||/||T2|| : 0.9624
|
||
|
||
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 | | 0.293646 |
|
||
| 5 7 | 1 1 | 41 | | 0.244490 |
|
||
| 5 7 | 2 1 | 42 | | 0.556329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.665575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.138690
|
||
|
||
|
||
Printed all double excitations greater than 0.144101
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174458 4.747235
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174458 4.747234
|
||
|
||
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 -199.120712868302746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2171 % / 1.3264 %
|
||
|
||
||T1||/||T2|| : 7.9868
|
||
|
||
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 | | 0.977365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025029 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.074940 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.103653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4567927707 12.4299635886
|
||
2 0.9424742448 25.6460287839
|
||
3 1.1009064069 29.9571872162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.838377735782672
|
||
@@ 4 2 -198.352696261686674
|
||
@@ 4 3 -198.194264099655300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0799 %
|
||
|
||
Double Excitation Contribution : 99.9201 %
|
||
|
||
||T1||/||T2|| : 0.0283
|
||
|
||
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 | | 0.006912 |
|
||
| 3 2 | 1 1 | 7 | | 0.006912 |
|
||
| 6 7 | 1 1 | 31 | | -0.017277 |
|
||
| 7 6 | 1 1 | 24 | | -0.017277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916390 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.344984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.005652
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8812 %
|
||
|
||
Double Excitation Contribution : 99.1188 %
|
||
|
||
||T1||/||T2|| : 0.0943
|
||
|
||
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 | | 0.059283 |
|
||
| 3 2 | 1 1 | 7 | | 0.059283 |
|
||
| 6 7 | 1 1 | 31 | | 0.028173 |
|
||
| 7 6 | 1 1 | 24 | | 0.028173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.340050 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.909772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.018774
|
||
|
||
Printed all double excitations greater than 0.199117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0121 %
|
||
|
||
Double Excitation Contribution : 3.9879 %
|
||
|
||
||T1||/||T2|| : 4.9067
|
||
|
||
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 | | 0.434478 |
|
||
| 3 2 | 1 1 | 7 | | -0.434478 |
|
||
| 6 7 | 1 1 | 31 | | 0.538734 |
|
||
| 7 6 | 1 1 | 24 | | -0.538734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.048017 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048017 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.041108 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.041108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.195972
|
||
|
||
Printed all double excitations greater than 0.039939
|
||
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= 1.100906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456889 12.432595
|
||
2 0.942649 25.650793
|
||
3 1.100905 29.957155
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.194265295045938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0799 %
|
||
|
||
Double Excitation Contribution : 99.9201 %
|
||
|
||
||T1||/||T2|| : 0.0283
|
||
|
||
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 | | 0.006912 |
|
||
| 3 2 | 1 1 | 7 | | 0.006912 |
|
||
| 6 7 | 1 1 | 31 | | -0.017276 |
|
||
| 7 6 | 1 1 | 24 | | -0.017276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916353 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.345081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.005652
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8817 %
|
||
|
||
Double Excitation Contribution : 99.1183 %
|
||
|
||
||T1||/||T2|| : 0.0943
|
||
|
||
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 | | 0.059302 |
|
||
| 3 2 | 1 1 | 7 | | 0.059302 |
|
||
| 6 7 | 1 1 | 31 | | 0.028182 |
|
||
| 7 6 | 1 1 | 24 | | 0.028182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.340136 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.909726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.018780
|
||
|
||
Printed all double excitations greater than 0.199116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0121 %
|
||
|
||
Double Excitation Contribution : 3.9879 %
|
||
|
||
||T1||/||T2|| : 4.9067
|
||
|
||
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 | | 0.434478 |
|
||
| 3 2 | 1 1 | 7 | | -0.434478 |
|
||
| 6 7 | 1 1 | 31 | | 0.538734 |
|
||
| 7 6 | 1 1 | 24 | | -0.538734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.048017 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048017 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.041108 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.041108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.195972
|
||
|
||
Printed all double excitations greater than 0.039939
|
||
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= 0.942649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.462224 12.577750
|
||
2 0.952234 25.911601
|
||
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= 0.952234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461913 12.569301
|
||
2 0.951681 25.896551
|
||
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= 0.951681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.461931 12.569790
|
||
2 0.951713 25.897422
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.343457739810560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0818 %
|
||
|
||
Double Excitation Contribution : 99.9182 %
|
||
|
||
||T1||/||T2|| : 0.0286
|
||
|
||
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 | | 0.007045 |
|
||
| 3 2 | 1 1 | 7 | | 0.007045 |
|
||
| 6 7 | 1 1 | 31 | | -0.017504 |
|
||
| 7 6 | 1 1 | 24 | | -0.017504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.914326 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.349943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.005721
|
||
|
||
Printed all double excitations greater than 0.199918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0159 %
|
||
|
||
Double Excitation Contribution : 98.9841 %
|
||
|
||
||T1||/||T2|| : 0.1013
|
||
|
||
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 | | 0.063258 |
|
||
| 3 2 | 1 1 | 7 | | 0.063258 |
|
||
| 6 7 | 1 1 | 31 | | 0.031264 |
|
||
| 7 6 | 1 1 | 24 | | 0.031264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.343819 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.906825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.020159
|
||
|
||
Printed all double excitations greater than 0.198981
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476084 12.954895
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475717 12.944919
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475727 12.945179
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.819443918062206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0871 %
|
||
|
||
Double Excitation Contribution : 99.9129 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
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 | | 0.007380 |
|
||
| 3 2 | 1 1 | 7 | | 0.007380 |
|
||
| 6 7 | 1 1 | 31 | | -0.018104 |
|
||
| 7 6 | 1 1 | 24 | | -0.018104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.909257 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.361843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.005904
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.090457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4318233091 11.7505099736
|
||
2 0.8726436573 23.7458418360
|
||
3 1.0639100329 28.9504646714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.863347197454146
|
||
@@ 4 2 -198.422526849253643
|
||
@@ 4 3 -198.231260473562770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 99.5910 %
|
||
|
||
||T1||/||T2|| : 0.0542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.033665 |
|
||
| 7 6 | 1 1 | 24 | | -0.033665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.940050 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.268205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.010827
|
||
|
||
|
||
Printed all double excitations greater than 0.199707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 98.0473 %
|
||
|
||
||T1||/||T2|| : 0.1366
|
||
|
||
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 | | -0.088436 |
|
||
| 3 2 | 1 1 | 7 | | 0.088436 |
|
||
| 6 7 | 1 1 | 31 | | -0.031693 |
|
||
| 7 6 | 1 1 | 24 | | 0.031693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.263728 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.930268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.027066
|
||
|
||
|
||
Printed all double excitations greater than 0.198160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2251 % / 0.9788 %
|
||
|
||
||T1||/||T2|| : 9.0592
|
||
|
||
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 | | 0.473483 |
|
||
| 3 2 | 1 1 | 7 | | 0.473483 |
|
||
| 6 7 | 1 1 | 31 | | 0.517898 |
|
||
| 7 6 | 1 1 | 24 | | 0.517898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.022698 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.022698 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.025914 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.025914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021944
|
||
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= 1.063910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432873 11.779081
|
||
2 0.874281 23.790400
|
||
3 1.063907 28.950370
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.231263938090990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 99.5894 %
|
||
|
||
||T1||/||T2|| : 0.0544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.033767 |
|
||
| 7 6 | 1 1 | 24 | | -0.033767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.939642 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.269474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.010855
|
||
|
||
|
||
Printed all double excitations greater than 0.199705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 98.0122 %
|
||
|
||
||T1||/||T2|| : 0.1379
|
||
|
||
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 | | -0.089204 |
|
||
| 3 2 | 1 1 | 7 | | 0.089204 |
|
||
| 6 7 | 1 1 | 31 | | -0.032295 |
|
||
| 7 6 | 1 1 | 24 | | 0.032295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.264772 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.929662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.027325
|
||
|
||
|
||
Printed all double excitations greater than 0.198125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.9776 %
|
||
|
||
||T1||/||T2|| : 9.0642
|
||
|
||
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 | | 0.473484 |
|
||
| 3 2 | 1 1 | 7 | | 0.473484 |
|
||
| 6 7 | 1 1 | 31 | | 0.517903 |
|
||
| 7 6 | 1 1 | 24 | | 0.517903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.022687 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.022687 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.025891 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.025891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021932
|
||
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= 0.874281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439913 11.970655
|
||
2 0.885226 24.088228
|
||
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= 0.885226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439528 11.960153
|
||
2 0.884628 24.071965
|
||
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= 0.884628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439549 11.960726
|
||
2 0.884660 24.072836
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.410510031309627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1158 % / 99.5800 %
|
||
|
||
||T1||/||T2|| : 0.0552
|
||
|
||
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 | | -0.011100 |
|
||
| 3 2 | 1 1 | 7 | | 0.011100 |
|
||
| 6 7 | 1 1 | 31 | | 0.034377 |
|
||
| 7 6 | 1 1 | 24 | | -0.034377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937078 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.277242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.011032
|
||
|
||
|
||
Printed all double excitations greater than 0.199695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1206 % / 97.7681 %
|
||
|
||
||T1||/||T2|| : 0.1469
|
||
|
||
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 | | -0.094344 |
|
||
| 3 2 | 1 1 | 7 | | 0.094344 |
|
||
| 6 7 | 1 1 | 31 | | -0.036252 |
|
||
| 7 6 | 1 1 | 24 | | 0.036252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.271129 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.925740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.029061
|
||
|
||
|
||
Printed all double excitations greater than 0.197877
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453596 12.342972
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453197 12.332122
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453208 12.332430
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.841962025962090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 99.5605 %
|
||
|
||
||T1||/||T2|| : 0.0570
|
||
|
||
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 | | -0.011619 |
|
||
| 3 2 | 1 1 | 7 | | 0.011619 |
|
||
| 6 7 | 1 1 | 31 | | 0.035594 |
|
||
| 7 6 | 1 1 | 24 | | -0.035594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.932127 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.291723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.011384
|
||
|
||
|
||
Printed all double excitations greater than 0.199676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.052089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6111749010 16.6309150497
|
||
2 0.8593131657 23.3831007091
|
||
3 0.9116853829 24.8082212333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.683995605545931
|
||
@@ 5 2 -198.435857340792836
|
||
@@ 5 3 -198.383485123590475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6170 %
|
||
|
||
Double Excitation Contribution : 5.3830 %
|
||
|
||
||T1||/||T2|| : 4.1925
|
||
|
||
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 | | 0.922763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129253 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.066376 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.066376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
Printed all single excitations greater than 0.194543
|
||
|
||
Printed all double excitations greater than 0.046403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2643 %
|
||
|
||
Double Excitation Contribution : 98.7357 %
|
||
|
||
||T1||/||T2|| : 0.1132
|
||
|
||
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 | | -0.075060 |
|
||
| 3 7 | 1 1 | 63 | | 0.075060 |
|
||
| 6 2 | 1 1 | 29 | | -0.024211 |
|
||
| 7 3 | 1 1 | 36 | | 0.024211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.684062 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.684062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.022488
|
||
|
||
Printed all double excitations greater than 0.198732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7368 %
|
||
|
||
Double Excitation Contribution : 93.2632 %
|
||
|
||
||T1||/||T2|| : 0.2688
|
||
|
||
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 | | -0.072027 |
|
||
| 3 7 | 1 1 | 63 | | -0.072027 |
|
||
| 5 1 | 1 1 | 1 | | 0.217455 |
|
||
| 5 1 | 1 2 | 15 | | 0.084991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.652096 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.652096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.051911
|
||
|
||
Printed all double excitations greater than 0.193146
|
||
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= 0.911685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612028 16.654134
|
||
2 0.868698 23.638475
|
||
3 0.919718 25.026788
|
||
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= 0.919718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611981 16.652856
|
||
2 0.868185 23.624511
|
||
3 0.919279 25.014845
|
||
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= 0.919279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611984 16.652922
|
||
2 0.868213 23.625275
|
||
3 0.919303 25.015500
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.375867755029844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6531 %
|
||
|
||
Double Excitation Contribution : 5.3469 %
|
||
|
||
||T1||/||T2|| : 4.2074
|
||
|
||
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 | | 0.922486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129181 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.065268 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.065268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
Printed all single excitations greater than 0.194580
|
||
|
||
Printed all double excitations greater than 0.046247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5218 %
|
||
|
||
Double Excitation Contribution : 98.4782 %
|
||
|
||
||T1||/||T2|| : 0.1243
|
||
|
||
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 | | -0.082786 |
|
||
| 3 7 | 1 1 | 63 | | 0.082786 |
|
||
| 6 2 | 1 1 | 29 | | -0.025515 |
|
||
| 7 3 | 1 1 | 36 | | 0.025515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.682575 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.682575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.024672
|
||
|
||
Printed all double excitations greater than 0.198472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0816 %
|
||
|
||
Double Excitation Contribution : 92.9184 %
|
||
|
||
||T1||/||T2|| : 0.2761
|
||
|
||
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 | | -0.077473 |
|
||
| 3 7 | 1 1 | 63 | | -0.077473 |
|
||
| 5 1 | 1 1 | 1 | | 0.221749 |
|
||
| 5 1 | 1 2 | 15 | | 0.083783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.650232 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.650232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.053223
|
||
|
||
Printed all double excitations greater than 0.192788
|
||
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= 0.868213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612277 16.660909
|
||
2 0.871431 23.712834
|
||
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= 0.871431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612260 16.660441
|
||
2 0.871231 23.707414
|
||
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= 0.871231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612261 16.660470
|
||
2 0.871244 23.707750
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.423926690440624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6659 %
|
||
|
||
Double Excitation Contribution : 5.3341 %
|
||
|
||
||T1||/||T2|| : 4.2128
|
||
|
||
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 | | 0.922381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129135 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.064900 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.064900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.194593
|
||
|
||
Printed all double excitations greater than 0.046191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6313 %
|
||
|
||
Double Excitation Contribution : 98.3687 %
|
||
|
||
||T1||/||T2|| : 0.1288
|
||
|
||
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 | | -0.085870 |
|
||
| 3 7 | 1 1 | 63 | | 0.085870 |
|
||
| 6 2 | 1 1 | 29 | | -0.026025 |
|
||
| 7 3 | 1 1 | 36 | | 0.026025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.681982 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.681982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.025544
|
||
|
||
Printed all double excitations greater than 0.198362
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.612261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613612 16.697225
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.613612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613606 16.697057
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.681564924058364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7245 %
|
||
|
||
Double Excitation Contribution : 5.2755 %
|
||
|
||
||T1||/||T2|| : 4.2374
|
||
|
||
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 | | 0.921929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.128930 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063187 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.063187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.194653
|
||
|
||
Printed all double excitations greater than 0.045937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.688939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3495453913 9.5116139428
|
||
2 0.5480418977 14.9129786412
|
||
3 0.5511623818 14.9978913336
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.945625115164120
|
||
@@ 5 2 -198.747128608822749
|
||
@@ 5 3 -198.744008124698638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.5166 %
|
||
|
||
||T1||/||T2|| : 12.4105
|
||
|
||
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 | | 0.977770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004119 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010197 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012477 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008373 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005544 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004316 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003297 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008843 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003698 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005548 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014429 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005024 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004677 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004677 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015260 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006992 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006904 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006904 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010715 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005979 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003593 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003593 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011083 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009168 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006655 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003859 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008843 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008800 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005058 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004718 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004463 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006104 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007565 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003381 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003932 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004718 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004463 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004119 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006104 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007565 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003381 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003932 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006608 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003300 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006608 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005420 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003377 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005207 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003684 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004611 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003610 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003377 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005207 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003684 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004611 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003610 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003625 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003279 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006554 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004140 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005691 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004404 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004646 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004657 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003570 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008541 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010908 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004140 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005691 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004404 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004646 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004657 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003570 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008541 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010908 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003330 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003330 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008872 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004728 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004264 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010456 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005433 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003557 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009595 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004730 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005927 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006373 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004372 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003330 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003330 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008872 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004728 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004264 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010456 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005433 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003557 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009595 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004730 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005927 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006373 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199354
|
||
|
||
|
||
Printed all double excitations greater than 0.003213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 99.3499 %
|
||
|
||
||T1||/||T2|| : 0.0735
|
||
|
||
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 | | 0.044679 |
|
||
| 3 7 | 1 1 | 63 | | -0.044679 |
|
||
| 6 2 | 1 1 | 29 | | -0.021781 |
|
||
| 7 3 | 1 1 | 36 | | 0.021781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690959 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.014669
|
||
|
||
|
||
Printed all double excitations greater than 0.199461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1073 % / 98.9715 %
|
||
|
||
||T1||/||T2|| : 0.0964
|
||
|
||
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 | | -0.047048 |
|
||
| 3 7 | 1 1 | 63 | | -0.047048 |
|
||
| 5 1 | 1 1 | 1 | | -0.021785 |
|
||
| 5 1 | 1 2 | 15 | | -0.053785 |
|
||
| 6 2 | 1 1 | 29 | | 0.020902 |
|
||
| 7 3 | 1 1 | 36 | | 0.020902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.689542 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.019196
|
||
|
||
|
||
Printed all double excitations greater than 0.199077
|
||
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= 0.551162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349744 9.517029
|
||
2 0.551014 14.993852
|
||
3 0.554115 15.078249
|
||
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= 0.554115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349741 9.516943
|
||
2 0.550952 14.992174
|
||
3 0.554054 15.076584
|
||
|
||
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 -198.741116238536534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.5150 %
|
||
|
||
||T1||/||T2|| : 12.4285
|
||
|
||
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 | | 0.977778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004118 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010181 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012455 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008369 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005541 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004313 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003296 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008835 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003694 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005536 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014418 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005017 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004674 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004674 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015214 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006980 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006889 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006889 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010704 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005970 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003588 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003588 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011070 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009164 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006653 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003858 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008835 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008787 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005052 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004706 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004458 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006088 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007547 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003375 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003926 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004706 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004458 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004114 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006088 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007547 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003375 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003926 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006605 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003294 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006605 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005416 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003379 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005208 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003678 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004608 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003614 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003379 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005208 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003678 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004608 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003614 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003623 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003281 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006551 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004131 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005685 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004406 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004650 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004655 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003569 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008528 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010895 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004131 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005685 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004406 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004650 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004655 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003569 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008528 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010895 |
|
||
| 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 | -0.008850 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004721 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004261 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010429 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005420 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003555 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009455 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004694 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005913 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006367 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004369 |
|
||
| 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 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008850 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004721 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004261 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010429 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005420 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003555 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009455 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004694 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005913 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006367 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.003208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 99.3398 %
|
||
|
||
||T1||/||T2|| : 0.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.045183 |
|
||
| 3 7 | 1 1 | 63 | | -0.045183 |
|
||
| 6 2 | 1 1 | 29 | | -0.021911 |
|
||
| 7 3 | 1 1 | 36 | | 0.021911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690902 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.014808
|
||
|
||
|
||
Printed all double excitations greater than 0.199451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1071 % / 98.9661 %
|
||
|
||
||T1||/||T2|| : 0.0967
|
||
|
||
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 | | -0.047605 |
|
||
| 3 7 | 1 1 | 63 | | -0.047605 |
|
||
| 5 1 | 1 1 | 1 | | -0.022060 |
|
||
| 5 1 | 1 2 | 15 | | -0.053138 |
|
||
| 6 2 | 1 1 | 29 | | 0.021001 |
|
||
| 7 3 | 1 1 | 36 | | 0.021001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.689500 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.019254
|
||
|
||
|
||
Printed all double excitations greater than 0.199071
|
||
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= 0.550952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349745 9.517034
|
||
2 0.551018 14.993972
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.744152173224336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.5150 %
|
||
|
||
||T1||/||T2|| : 12.4285
|
||
|
||
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 | | 0.977778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004118 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010181 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012455 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008369 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005541 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004313 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003296 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008835 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003694 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005536 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014418 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005017 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004674 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004674 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015214 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006980 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006889 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006889 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010704 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005970 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003588 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003588 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011070 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009164 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006653 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003858 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008835 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008787 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005052 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004706 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004458 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006088 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007547 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003375 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003926 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004706 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004458 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004114 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006088 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007547 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003375 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003926 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006605 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003294 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006605 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005416 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003379 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005208 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003678 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004608 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003614 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003379 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005208 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003678 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004608 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003614 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003623 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003281 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006551 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004131 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005685 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004406 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004650 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004655 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003569 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008528 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010895 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004131 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005685 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004406 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004650 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004655 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003569 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008528 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010895 |
|
||
| 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 | -0.008850 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004721 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004261 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010429 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005420 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003555 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009455 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004694 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005913 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006367 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004369 |
|
||
| 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 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008850 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004721 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004261 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010429 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005420 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003555 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009455 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004694 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005913 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006367 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.003208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 99.3398 %
|
||
|
||
||T1||/||T2|| : 0.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.045183 |
|
||
| 3 7 | 1 1 | 63 | | -0.045183 |
|
||
| 6 2 | 1 1 | 29 | | -0.021911 |
|
||
| 7 3 | 1 1 | 36 | | 0.021911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690902 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.014808
|
||
|
||
|
||
Printed all double excitations greater than 0.199451
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350018 9.524472
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350018 9.524465
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.945152864127948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1279 % / 0.5131 %
|
||
|
||
||T1||/||T2|| : 12.4502
|
||
|
||
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 | | 0.977786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004116 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010155 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012423 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008363 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005536 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004307 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003295 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008822 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003687 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005519 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014401 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005007 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004669 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004669 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015145 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006962 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005615 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006867 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006867 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010686 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005958 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003580 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003580 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011050 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009158 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006648 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003856 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008822 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008767 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005045 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004689 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004451 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006067 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007523 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003366 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003917 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004689 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004451 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004108 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006067 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007523 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003366 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003917 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003916 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006602 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003285 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003916 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006602 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005409 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003382 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005206 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003669 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004605 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003618 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003382 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005206 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003669 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004605 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003618 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003622 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003283 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006548 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004118 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005676 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004409 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004655 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004652 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003566 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003448 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008507 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010877 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004118 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005676 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004409 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004655 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004652 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003566 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003448 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008507 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010877 |
|
||
| 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 | -0.008816 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004713 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004257 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010388 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005403 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003554 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009386 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004658 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005894 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006357 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004363 |
|
||
| 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 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008816 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004713 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004257 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010388 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005403 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003554 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009386 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004658 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005894 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006357 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.003202
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.952137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3688700563 10.0374648243
|
||
2 0.8081924147 21.9920343108
|
||
3 0.8482757818 23.0827582156
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.926300450258765
|
||
@@ 6 2 -198.486978091854866
|
||
@@ 6 3 -198.446894724674024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3073 %
|
||
|
||
Double Excitation Contribution : 15.6927 %
|
||
|
||
||T1||/||T2|| : 2.3178
|
||
|
||
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 | | 0.906945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.341035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.183638
|
||
|
||
Printed all double excitations greater than 0.079228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0156 %
|
||
|
||
Double Excitation Contribution : 88.9844 %
|
||
|
||
||T1||/||T2|| : 0.3518
|
||
|
||
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 | | 0.091772 |
|
||
| 5 2 | 1 1 | 15 | | 0.308299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.066380
|
||
|
||
Printed all double excitations greater than 0.188663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6425 %
|
||
|
||
Double Excitation Contribution : 6.3575 %
|
||
|
||
||T1||/||T2|| : 3.8379
|
||
|
||
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 | | 0.958572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.128868 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066446 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061110 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055872 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193538
|
||
|
||
Printed all double excitations greater than 0.050428
|
||
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= 0.848276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369216 10.046887
|
||
2 0.811134 22.072081
|
||
3 0.848192 23.080487
|
||
|
||
Converged root to diff. 0.000083 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.446978188700029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4688 %
|
||
|
||
Double Excitation Contribution : 15.5312 %
|
||
|
||
||T1||/||T2|| : 2.3321
|
||
|
||
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 | | 0.907834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.338856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.183814
|
||
|
||
Printed all double excitations greater than 0.078819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9732 %
|
||
|
||
Double Excitation Contribution : 89.0268 %
|
||
|
||
||T1||/||T2|| : 0.3511
|
||
|
||
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 | | 0.092840 |
|
||
| 5 2 | 1 1 | 15 | | 0.307186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.066252
|
||
|
||
Printed all double excitations greater than 0.188708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6619 %
|
||
|
||
Double Excitation Contribution : 6.3381 %
|
||
|
||
||T1||/||T2|| : 3.8442
|
||
|
||
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 | | 0.958681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.128162 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066394 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060831 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055565 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193558
|
||
|
||
Printed all double excitations greater than 0.050351
|
||
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= 0.811134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369336 10.050156
|
||
2 0.812151 22.099742
|
||
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= 0.812151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369333 10.050073
|
||
2 0.812123 22.098985
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.483047724928241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5227 %
|
||
|
||
Double Excitation Contribution : 15.4773 %
|
||
|
||
||T1||/||T2|| : 2.3369
|
||
|
||
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 | | 0.908131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.338128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.183872
|
||
|
||
Printed all double excitations greater than 0.078682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9587 %
|
||
|
||
Double Excitation Contribution : 89.0413 %
|
||
|
||
||T1||/||T2|| : 0.3508
|
||
|
||
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 | | 0.093176 |
|
||
| 5 2 | 1 1 | 15 | | 0.306815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.066208
|
||
|
||
Printed all double excitations greater than 0.188723
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370662 10.086239
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.370662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370659 10.086145
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.924511491805674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0983 %
|
||
|
||
Double Excitation Contribution : 14.9017 %
|
||
|
||
||T1||/||T2|| : 2.3897
|
||
|
||
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 | | 0.911294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.330277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.184497
|
||
|
||
Printed all double excitations greater than 0.077205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.883393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3428036240 9.3281611209
|
||
2 0.7326355392 19.9360271428
|
||
3 0.8264622723 22.4891824279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.952366882522597
|
||
@@ 6 2 -198.562534967320204
|
||
@@ 6 3 -198.468708234163927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 2.7686 %
|
||
|
||
||T1||/||T2|| : 5.7349
|
||
|
||
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 | | 0.970743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035336 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.136766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197027
|
||
|
||
|
||
Printed all double excitations greater than 0.034356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0447 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3207 % / 76.6346 %
|
||
|
||
||T1||/||T2|| : 0.5163
|
||
|
||
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 | | 0.162768 |
|
||
| 5 2 | 1 1 | 15 | | 0.402160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.091749
|
||
|
||
|
||
Printed all double excitations greater than 0.177714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5615 % / 1.5045 %
|
||
|
||
||T1||/||T2|| : 6.8849
|
||
|
||
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 | | 0.973090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.063472 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.031745 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.050313 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197923
|
||
|
||
|
||
Printed all double excitations greater than 0.028747
|
||
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= 0.826462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342927 9.331525
|
||
2 0.734351 19.982696
|
||
3 0.826411 22.487789
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.468759446311878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1820 % / 2.7505 %
|
||
|
||
||T1||/||T2|| : 5.7533
|
||
|
||
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 | | 0.970847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035269 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.136170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197046
|
||
|
||
|
||
Printed all double excitations greater than 0.034249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0373 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3210 % / 76.6417 %
|
||
|
||
||T1||/||T2|| : 0.5162
|
||
|
||
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 | | 0.163861 |
|
||
| 5 2 | 1 1 | 15 | | 0.401387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
|
||
Printed all single excitations greater than 0.091733
|
||
|
||
|
||
Printed all double excitations greater than 0.177722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5591 % / 1.5027 %
|
||
|
||
||T1||/||T2|| : 6.8922
|
||
|
||
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 | | 0.973134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.063316 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.031720 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.050158 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028718
|
||
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= 0.734351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343126 9.336932
|
||
2 0.737029 20.055570
|
||
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= 0.737029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343124 9.336878
|
||
2 0.736952 20.053476
|
||
|
||
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.558218783869933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 2.7231 %
|
||
|
||
||T1||/||T2|| : 5.7813
|
||
|
||
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 | | 0.971005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035165 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.135275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
|
||
Printed all double excitations greater than 0.034088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0285 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3211 % / 76.6504 %
|
||
|
||
||T1||/||T2|| : 0.5160
|
||
|
||
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 | | 0.165640 |
|
||
| 5 2 | 1 1 | 15 | | 0.400190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
|
||
Printed all single excitations greater than 0.091714
|
||
|
||
|
||
Printed all double excitations greater than 0.177732
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343911 9.358285
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343911 9.358295
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.951259495736764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1813 % / 2.6207 %
|
||
|
||
||T1||/||T2|| : 5.8897
|
||
|
||
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 | | 0.971597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.034779 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.131866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197178
|
||
|
||
|
||
Printed all double excitations greater than 0.033478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.952137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3688700563 10.0374648243
|
||
2 0.8081924147 21.9920343108
|
||
3 0.8482757818 23.0827582156
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.926300450258736
|
||
@@ 7 2 -198.486978091854866
|
||
@@ 7 3 -198.446894724674053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3073 %
|
||
|
||
Double Excitation Contribution : 15.6927 %
|
||
|
||
||T1||/||T2|| : 2.3178
|
||
|
||
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 | | 0.906945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.341035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.183638
|
||
|
||
Printed all double excitations greater than 0.079228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0156 %
|
||
|
||
Double Excitation Contribution : 88.9844 %
|
||
|
||
||T1||/||T2|| : 0.3518
|
||
|
||
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 | | 0.091772 |
|
||
| 5 3 | 1 1 | 18 | | 0.308299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.066380
|
||
|
||
Printed all double excitations greater than 0.188663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6425 %
|
||
|
||
Double Excitation Contribution : 6.3575 %
|
||
|
||
||T1||/||T2|| : 3.8379
|
||
|
||
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 | | 0.958572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.128868 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066446 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061110 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055872 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193538
|
||
|
||
Printed all double excitations greater than 0.050428
|
||
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= 0.848276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369216 10.046887
|
||
2 0.811134 22.072081
|
||
3 0.848192 23.080487
|
||
|
||
Converged root to diff. 0.000083 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.446978188700029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4688 %
|
||
|
||
Double Excitation Contribution : 15.5312 %
|
||
|
||
||T1||/||T2|| : 2.3321
|
||
|
||
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 | | 0.907834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.338856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.183814
|
||
|
||
Printed all double excitations greater than 0.078819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9732 %
|
||
|
||
Double Excitation Contribution : 89.0268 %
|
||
|
||
||T1||/||T2|| : 0.3511
|
||
|
||
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 | | 0.092840 |
|
||
| 5 3 | 1 1 | 18 | | 0.307186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.066252
|
||
|
||
Printed all double excitations greater than 0.188708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6619 %
|
||
|
||
Double Excitation Contribution : 6.3381 %
|
||
|
||
||T1||/||T2|| : 3.8442
|
||
|
||
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 | | 0.958681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.128162 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066394 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060831 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055565 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193558
|
||
|
||
Printed all double excitations greater than 0.050351
|
||
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= 0.811134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369336 10.050156
|
||
2 0.812151 22.099742
|
||
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= 0.812151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.369333 10.050073
|
||
2 0.812123 22.098985
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.483047724928269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5227 %
|
||
|
||
Double Excitation Contribution : 15.4773 %
|
||
|
||
||T1||/||T2|| : 2.3369
|
||
|
||
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 | | 0.908131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.338128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.183872
|
||
|
||
Printed all double excitations greater than 0.078682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9587 %
|
||
|
||
Double Excitation Contribution : 89.0413 %
|
||
|
||
||T1||/||T2|| : 0.3508
|
||
|
||
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 | | 0.093176 |
|
||
| 5 3 | 1 1 | 18 | | 0.306815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.066208
|
||
|
||
Printed all double excitations greater than 0.188723
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370662 10.086239
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.370662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370659 10.086145
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.924511491805674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0983 %
|
||
|
||
Double Excitation Contribution : 14.9017 %
|
||
|
||
||T1||/||T2|| : 2.3897
|
||
|
||
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 | | 0.911294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.330277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.184497
|
||
|
||
Printed all double excitations greater than 0.077205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.883393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3428036240 9.3281611209
|
||
2 0.7326355392 19.9360271428
|
||
3 0.8264622723 22.4891824279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.952366882522597
|
||
@@ 7 2 -198.562534967320204
|
||
@@ 7 3 -198.468708234163955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 2.7686 %
|
||
|
||
||T1||/||T2|| : 5.7349
|
||
|
||
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 | | 0.970743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035336 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.136766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197027
|
||
|
||
|
||
Printed all double excitations greater than 0.034356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0447 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3207 % / 76.6346 %
|
||
|
||
||T1||/||T2|| : 0.5163
|
||
|
||
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 | | 0.162768 |
|
||
| 5 3 | 1 1 | 18 | | 0.402160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.091749
|
||
|
||
|
||
Printed all double excitations greater than 0.177714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5615 % / 1.5045 %
|
||
|
||
||T1||/||T2|| : 6.8849
|
||
|
||
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 | | 0.973090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.063472 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.031745 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.050313 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197923
|
||
|
||
|
||
Printed all double excitations greater than 0.028747
|
||
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= 0.826462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342927 9.331525
|
||
2 0.734351 19.982696
|
||
3 0.826411 22.487789
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.468759446311878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1820 % / 2.7505 %
|
||
|
||
||T1||/||T2|| : 5.7533
|
||
|
||
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 | | 0.970847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035269 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.136170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197046
|
||
|
||
|
||
Printed all double excitations greater than 0.034249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0373 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3210 % / 76.6417 %
|
||
|
||
||T1||/||T2|| : 0.5162
|
||
|
||
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 | | 0.163861 |
|
||
| 5 3 | 1 1 | 18 | | 0.401387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
|
||
Printed all single excitations greater than 0.091733
|
||
|
||
|
||
Printed all double excitations greater than 0.177722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5591 % / 1.5027 %
|
||
|
||
||T1||/||T2|| : 6.8922
|
||
|
||
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 | | 0.973134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.063316 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.031720 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.050158 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028718
|
||
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= 0.734351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343126 9.336932
|
||
2 0.737029 20.055570
|
||
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= 0.737029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343124 9.336878
|
||
2 0.736952 20.053476
|
||
|
||
Converged root to diff. 0.000077 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.558218783869961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 2.7231 %
|
||
|
||
||T1||/||T2|| : 5.7813
|
||
|
||
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 | | 0.971005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035165 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.135275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
|
||
Printed all double excitations greater than 0.034088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0285 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3211 % / 76.6504 %
|
||
|
||
||T1||/||T2|| : 0.5160
|
||
|
||
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 | | 0.165640 |
|
||
| 5 3 | 1 1 | 18 | | 0.400190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
|
||
Printed all single excitations greater than 0.091714
|
||
|
||
|
||
Printed all double excitations greater than 0.177732
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343911 9.358285
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343911 9.358295
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.951259495736764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1813 % / 2.6207 %
|
||
|
||
||T1||/||T2|| : 5.8897
|
||
|
||
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 | | 0.971597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.034779 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.131866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197178
|
||
|
||
|
||
Printed all double excitations greater than 0.033478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.975030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5375908894 14.6285922400
|
||
2 0.8645737086 23.5262473616
|
||
3 0.9742831898 26.5115942066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.757579617083337
|
||
@@ 8 2 -198.430596797947800
|
||
@@ 8 3 -198.320887316725248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1231 %
|
||
|
||
Double Excitation Contribution : 99.8769 %
|
||
|
||
||T1||/||T2|| : 0.0351
|
||
|
||
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 | | 0.021045 |
|
||
| 3 6 | 1 1 | 24 | | -0.021045 |
|
||
| 6 3 | 1 1 | 14 | | -0.010987 |
|
||
| 7 2 | 1 1 | 7 | | 0.010987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692828 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.007016
|
||
|
||
Printed all double excitations greater than 0.199877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4092 %
|
||
|
||
Double Excitation Contribution : 98.5908 %
|
||
|
||
||T1||/||T2|| : 0.1196
|
||
|
||
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 | | -0.079498 |
|
||
| 3 6 | 1 1 | 24 | | -0.079498 |
|
||
| 6 3 | 1 1 | 14 | | -0.024964 |
|
||
| 7 2 | 1 1 | 7 | | -0.024964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.683210 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.683210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.023742
|
||
|
||
Printed all double excitations greater than 0.198586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7559 %
|
||
|
||
Double Excitation Contribution : 5.2441 %
|
||
|
||
||T1||/||T2|| : 4.2508
|
||
|
||
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 | | -0.682732 |
|
||
| 3 6 | 1 1 | 24 | | 0.682732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.091436 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.091436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194685
|
||
|
||
Printed all double excitations greater than 0.045800
|
||
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= 0.974283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537609 14.629097
|
||
2 0.864623 23.527596
|
||
3 0.974282 26.511560
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.320888566264756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1231 %
|
||
|
||
Double Excitation Contribution : 99.8769 %
|
||
|
||
||T1||/||T2|| : 0.0351
|
||
|
||
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 | | 0.021047 |
|
||
| 3 6 | 1 1 | 24 | | -0.021047 |
|
||
| 6 3 | 1 1 | 14 | | -0.010986 |
|
||
| 7 2 | 1 1 | 7 | | 0.010986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692828 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.007017
|
||
|
||
Printed all double excitations greater than 0.199877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4092 %
|
||
|
||
Double Excitation Contribution : 98.5908 %
|
||
|
||
||T1||/||T2|| : 0.1196
|
||
|
||
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 | | -0.079498 |
|
||
| 3 6 | 1 1 | 24 | | -0.079498 |
|
||
| 6 3 | 1 1 | 14 | | -0.024964 |
|
||
| 7 2 | 1 1 | 7 | | -0.024964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.683210 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.683210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.023742
|
||
|
||
Printed all double excitations greater than 0.198586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7559 %
|
||
|
||
Double Excitation Contribution : 5.2441 %
|
||
|
||
||T1||/||T2|| : 4.2508
|
||
|
||
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 | | -0.682732 |
|
||
| 3 6 | 1 1 | 24 | | 0.682732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.091436 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.091436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194685
|
||
|
||
Printed all double excitations greater than 0.045800
|
||
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= 0.864623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540277 14.701695
|
||
2 0.871653 23.718877
|
||
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= 0.871653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540110 14.697135
|
||
2 0.871217 23.707028
|
||
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= 0.871217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540120 14.697418
|
||
2 0.871244 23.707763
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.423926238342034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1253 %
|
||
|
||
Double Excitation Contribution : 99.8747 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
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 | | 0.021270 |
|
||
| 3 6 | 1 1 | 24 | | -0.021270 |
|
||
| 6 3 | 1 1 | 14 | | -0.011053 |
|
||
| 7 2 | 1 1 | 7 | | 0.011053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692796 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.007079
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6267 %
|
||
|
||
Double Excitation Contribution : 98.3733 %
|
||
|
||
||T1||/||T2|| : 0.1286
|
||
|
||
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 | | -0.085748 |
|
||
| 3 6 | 1 1 | 24 | | -0.085748 |
|
||
| 6 3 | 1 1 | 14 | | -0.025991 |
|
||
| 7 2 | 1 1 | 7 | | -0.025991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.682007 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.682007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.025509
|
||
|
||
Printed all double excitations greater than 0.198367
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547554 14.899691
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547396 14.895413
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547400 14.895504
|
||
|
||
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 -198.747770801147340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1316 %
|
||
|
||
Double Excitation Contribution : 99.8684 %
|
||
|
||
||T1||/||T2|| : 0.0363
|
||
|
||
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 | | 0.021906 |
|
||
| 3 6 | 1 1 | 24 | | -0.021906 |
|
||
| 6 3 | 1 1 | 14 | | -0.011215 |
|
||
| 7 2 | 1 1 | 7 | | 0.011215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692713 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.007254
|
||
|
||
Printed all double excitations greater than 0.199868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.971644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5414479642 14.7335485826
|
||
2 0.7748527743 21.0848165472
|
||
3 0.9495508066 25.8385918261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.753722542347958
|
||
@@ 8 2 -198.520317732227596
|
||
@@ 8 3 -198.345619699881325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 99.3734 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
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 | | -0.043468 |
|
||
| 3 6 | 1 1 | 24 | | -0.043468 |
|
||
| 6 3 | 1 1 | 14 | | 0.021500 |
|
||
| 7 2 | 1 1 | 7 | | 0.021500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691099 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.014338
|
||
|
||
|
||
Printed all double excitations greater than 0.199485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1355 % / 98.0521 %
|
||
|
||
||T1||/||T2|| : 0.1359
|
||
|
||
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 | | 0.085891 |
|
||
| 3 6 | 1 1 | 24 | | -0.085891 |
|
||
| 6 3 | 1 1 | 14 | | 0.036731 |
|
||
| 7 2 | 1 1 | 7 | | -0.036731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.682485 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.682485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.026925
|
||
|
||
|
||
Printed all double excitations greater than 0.198179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4720 % / 1.2399 %
|
||
|
||
||T1||/||T2|| : 7.5773
|
||
|
||
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 | | 0.690328 |
|
||
| 3 6 | 1 1 | 24 | | 0.690328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045274 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.045274 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.035337 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.035337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198281
|
||
|
||
|
||
Printed all double excitations greater than 0.026168
|
||
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= 0.949551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541989 14.748279
|
||
2 0.776386 21.126534
|
||
3 0.949540 25.838307
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.345630176817338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 99.3715 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
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 | | -0.043567 |
|
||
| 3 6 | 1 1 | 24 | | -0.043567 |
|
||
| 6 3 | 1 1 | 14 | | 0.021518 |
|
||
| 7 2 | 1 1 | 7 | | 0.021518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691090 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.014364
|
||
|
||
|
||
Printed all double excitations greater than 0.199483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 98.0152 %
|
||
|
||
||T1||/||T2|| : 0.1373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.086846 |
|
||
| 3 6 | 1 1 | 24 | | -0.086846 |
|
||
| 6 3 | 1 1 | 14 | | 0.036976 |
|
||
| 7 2 | 1 1 | 7 | | -0.036976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.682268 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.682268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.027197
|
||
|
||
|
||
Printed all double excitations greater than 0.198142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4712 % / 1.2384 %
|
||
|
||
||T1||/||T2|| : 7.5823
|
||
|
||
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 | | 0.690344 |
|
||
| 3 6 | 1 1 | 24 | | 0.690344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045240 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.045240 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.035301 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.035301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
|
||
Printed all double excitations greater than 0.026151
|
||
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= 0.776386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546077 14.859500
|
||
2 0.787668 21.433538
|
||
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= 0.787668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.545819 14.852480
|
||
2 0.786971 21.414572
|
||
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= 0.786971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.545834 14.852911
|
||
2 0.787013 21.415722
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.508157162877552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 99.3576 %
|
||
|
||
||T1||/||T2|| : 0.0730
|
||
|
||
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 | | -0.044288 |
|
||
| 3 6 | 1 1 | 24 | | -0.044288 |
|
||
| 6 3 | 1 1 | 14 | | 0.021685 |
|
||
| 7 2 | 1 1 | 7 | | 0.021685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691004 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.014561
|
||
|
||
|
||
Printed all double excitations greater than 0.199469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1362 % / 97.7312 %
|
||
|
||
||T1||/||T2|| : 0.1476
|
||
|
||
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 | | 0.093951 |
|
||
| 3 6 | 1 1 | 24 | | -0.093951 |
|
||
| 6 3 | 1 1 | 14 | | 0.038638 |
|
||
| 7 2 | 1 1 | 7 | | -0.038638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.680666 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.680666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.029207
|
||
|
||
|
||
Printed all double excitations greater than 0.197856
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.545834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.551126 14.996898
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.551126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.551016 14.993895
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.551016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.551018 14.993958
|
||
|
||
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 -198.744152684973159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 99.3392 %
|
||
|
||
||T1||/||T2|| : 0.0743
|
||
|
||
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 | | -0.045220 |
|
||
| 3 6 | 1 1 | 24 | | -0.045220 |
|
||
| 6 3 | 1 1 | 14 | | 0.021911 |
|
||
| 7 2 | 1 1 | 7 | | 0.021911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.690898 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.014817
|
||
|
||
|
||
Printed all double excitations greater than 0.199450
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
Total MP2 energy: -199.2745261418
|
||
Total CC2 energy: -199.2806967409
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0268832 | 27.94291 | 225374.814 | 93.12 |
|
||
| ^1Ag | 2 | 1.1079026 | 30.14756 | 243156.504 | 96.23 |
|
||
| ^1Ag | 3 | 1.1083356 | 30.15934 | 243251.534 | 97.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9374664 | 25.50976 | 205750.082 | 98.83 |
|
||
| ^3Ag | 2 | 1.0141737 | 27.59707 | 222585.405 | 99.28 |
|
||
| ^3Ag | 3 | 1.0685963 | 29.07798 | 234529.777 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2292414 | 6.23797 | 50312.665 | 96.29 |
|
||
| ^1B3u | 2 | 0.9240861 | 25.14566 | 202813.449 | 94.90 |
|
||
| ^1B3u | 3 | 1.0111853 | 27.51575 | 221929.509 | 93.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1779384 | 4.84195 | 39052.975 | 98.92 |
|
||
| ^3B3u | 2 | 0.9008483 | 24.51333 | 197713.342 | 98.47 |
|
||
| ^3B3u | 3 | 0.9865991 | 26.84673 | 216533.462 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2292414 | 6.23797 | 50312.665 | 96.29 |
|
||
| ^1B2u | 2 | 0.9240861 | 25.14566 | 202813.449 | 94.90 |
|
||
| ^1B2u | 3 | 1.0111853 | 27.51575 | 221929.509 | 93.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1779384 | 4.84195 | 39052.975 | 98.92 |
|
||
| ^3B2u | 2 | 0.9008483 | 24.51333 | 197713.342 | 98.47 |
|
||
| ^3B2u | 3 | 0.9865991 | 26.84673 | 216533.462 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1035157 | 30.02819 | 242193.707 | 97.25 |
|
||
| ^1B1g | 2 | 1.1083354 | 30.15934 | 243251.492 | 96.79 |
|
||
| ^1B1g | 3 | 1.1355270 | 30.89926 | 249219.358 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0685955 | 29.07796 | 234529.607 | 99.20 |
|
||
| ^3B1g | 2 | 1.1043564 | 30.05107 | 242378.205 | 98.97 |
|
||
| ^3B1g | 3 | 1.1327957 | 30.82494 | 248619.925 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6260083 | 17.03455 | 137392.936 | 96.93 |
|
||
| ^1B1u | 2 | 0.9675147 | 26.32741 | 212344.929 | 95.69 |
|
||
| ^1B1u | 3 | 1.0404904 | 28.31318 | 228361.245 | 94.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3596551 | 9.78671 | 78935.175 | 99.51 |
|
||
| ^3B1u | 2 | 0.9066273 | 24.67058 | 198981.681 | 98.79 |
|
||
| ^3B1u | 3 | 0.9434327 | 25.67211 | 207059.531 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3956204 | 10.76538 | 86828.650 | 94.92 |
|
||
| ^1B2g | 2 | 0.8391077 | 22.83328 | 184162.860 | 95.33 |
|
||
| ^1B2g | 3 | 1.0563540 | 28.74485 | 231842.896 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3553556 | 9.66972 | 77991.538 | 98.71 |
|
||
| ^3B2g | 2 | 0.8188141 | 22.28107 | 179708.921 | 98.35 |
|
||
| ^3B2g | 3 | 1.0434266 | 28.39308 | 229005.666 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3956204 | 10.76538 | 86828.650 | 94.92 |
|
||
| ^1B3g | 2 | 0.8391077 | 22.83328 | 184162.860 | 95.33 |
|
||
| ^1B3g | 3 | 1.0563540 | 28.74485 | 231842.896 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3553556 | 9.66972 | 77991.538 | 98.71 |
|
||
| ^3B3g | 2 | 0.8188141 | 22.28107 | 179708.921 | 98.35 |
|
||
| ^3B3g | 3 | 1.0434266 | 28.39308 | 229005.666 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9666178 | 26.30301 | 212148.093 | 95.87 |
|
||
| ^1Au | 2 | 0.9675155 | 26.32744 | 212345.109 | 95.69 |
|
||
| ^1Au | 3 | 1.2743901 | 34.67792 | 279696.300 | 93.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9434335 | 25.67213 | 207059.709 | 98.51 |
|
||
| ^3Au | 2 | 0.9671940 | 26.31869 | 212274.534 | 98.32 |
|
||
| ^3Au | 3 | 1.2603031 | 34.29459 | 276604.560 | 97.36 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2538135225
|
||
2 ^1Ag -198.1727941794
|
||
3 ^1Ag -198.1723611904
|
||
1 ^3Ag -198.3432303810
|
||
2 ^3Ag -198.2665230035
|
||
3 ^3Ag -198.2121004402
|
||
1 ^1B3u -199.0514553711
|
||
2 ^1B3u -198.3566106652
|
||
3 ^1B3u -198.2695114881
|
||
1 ^3B3u -199.1027582927
|
||
2 ^3B3u -198.3798484638
|
||
3 ^3B3u -198.2940976855
|
||
1 ^1B2u -199.0514553711
|
||
2 ^1B2u -198.3566106652
|
||
3 ^1B2u -198.2695114881
|
||
1 ^3B2u -199.1027582927
|
||
2 ^3B2u -198.3798484638
|
||
3 ^3B2u -198.2940976855
|
||
1 ^1B1g -198.1771810060
|
||
2 ^1B1g -198.1723613840
|
||
3 ^1B1g -198.1451697858
|
||
1 ^3B1g -198.2121012135
|
||
2 ^3B1g -198.1763403691
|
||
3 ^3B1g -198.1479010005
|
||
1 ^1B1u -198.6546884565
|
||
2 ^1B1u -198.3131820468
|
||
3 ^1B1u -198.2402063383
|
||
1 ^3B1u -198.9210416153
|
||
2 ^3B1u -198.3740694837
|
||
3 ^3B1u -198.3372640902
|
||
1 ^1B2g -198.8850763005
|
||
2 ^1B2g -198.4415890005
|
||
3 ^1B2g -198.2243427687
|
||
1 ^3B2g -198.9253411423
|
||
2 ^3B2g -198.4618826421
|
||
3 ^3B2g -198.2372701441
|
||
1 ^1B3g -198.8850763005
|
||
2 ^1B3g -198.4415890005
|
||
3 ^1B3g -198.2243427687
|
||
1 ^3B3g -198.9253411423
|
||
2 ^3B3g -198.4618826421
|
||
3 ^3B3g -198.2372701441
|
||
1 ^1Au -198.3140788957
|
||
2 ^1Au -198.3131812262
|
||
3 ^1Au -198.0063066190
|
||
1 ^3Au -198.3372632804
|
||
2 ^3Au -198.3135027906
|
||
3 ^3Au -198.0203936233
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
Total RSTAR energy: -199.2806967409
|
||
Total CCSD energy: -199.2786662142
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6242495 | 16.98669 | 137006.918 | 0.30 |
|
||
| ^1Ag | 2 | 0.6327695 | 17.21853 | 138876.847 | 1.09 |
|
||
| ^1Ag | 3 | 0.9715524 | 26.43728 | 213231.095 | 78.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9259480 | 25.19633 | 203222.098 | 98.33 |
|
||
| ^3Ag | 2 | 1.0081144 | 27.43219 | 221255.533 | 99.12 |
|
||
| ^3Ag | 3 | 1.0643947 | 28.96365 | 233607.627 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2261298 | 6.15330 | 49629.747 | 94.86 |
|
||
| ^1B3u | 2 | 0.9320970 | 25.36365 | 204571.636 | 94.69 |
|
||
| ^1B3u | 3 | 1.0254980 | 27.90522 | 225070.800 | 92.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1747091 | 4.75408 | 38344.209 | 98.73 |
|
||
| ^3B3u | 2 | 0.9038568 | 24.59519 | 198373.628 | 98.52 |
|
||
| ^3B3u | 3 | 1.0015566 | 27.25374 | 219816.269 | 96.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2261298 | 6.15330 | 49629.747 | 94.86 |
|
||
| ^1B2u | 2 | 0.9320970 | 25.36365 | 204571.636 | 94.69 |
|
||
| ^1B2u | 3 | 1.0254980 | 27.90522 | 225070.800 | 92.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1747091 | 4.75408 | 38344.209 | 98.73 |
|
||
| ^3B2u | 2 | 0.9038568 | 24.59519 | 198373.628 | 98.52 |
|
||
| ^3B2u | 3 | 1.0015566 | 27.25374 | 219816.269 | 96.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6242494 | 16.98669 | 137006.902 | 0.16 |
|
||
| ^1B1g | 2 | 1.1010526 | 29.96116 | 241653.108 | 96.92 |
|
||
| ^1B1g | 3 | 1.1036532 | 30.03193 | 242223.887 | 94.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6077059 | 16.53652 | 133376.022 | 0.59 |
|
||
| ^3B1g | 2 | 1.0643930 | 28.96361 | 233607.270 | 99.08 |
|
||
| ^3B1g | 3 | 1.0904568 | 29.67284 | 239327.605 | 91.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6226989 | 16.94450 | 136666.621 | 95.59 |
|
||
| ^1B1u | 2 | 0.9743984 | 26.51473 | 213855.718 | 95.27 |
|
||
| ^1B1u | 3 | 1.0520886 | 28.62879 | 230906.757 | 87.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3473642 | 9.45226 | 76237.635 | 99.42 |
|
||
| ^3B1u | 2 | 0.6863863 | 18.67752 | 150644.389 | 1.22 |
|
||
| ^3B1u | 3 | 0.6889390 | 18.74699 | 151204.642 | 1.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3804530 | 10.35265 | 83499.784 | 90.18 |
|
||
| ^1B2g | 2 | 0.8488913 | 23.09951 | 186310.097 | 95.31 |
|
||
| ^1B2g | 3 | 0.9521368 | 25.90896 | 208969.873 | 11.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3485811 | 9.48537 | 76504.707 | 98.13 |
|
||
| ^3B2g | 2 | 0.8259859 | 22.47622 | 181282.951 | 98.28 |
|
||
| ^3B2g | 3 | 0.8833929 | 24.03834 | 193882.323 | 21.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3804530 | 10.35265 | 83499.784 | 90.18 |
|
||
| ^1B3g | 2 | 0.8488913 | 23.09951 | 186310.097 | 95.31 |
|
||
| ^1B3g | 3 | 0.9521368 | 25.90896 | 208969.873 | 11.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3485811 | 9.48537 | 76504.707 | 98.13 |
|
||
| ^3B3g | 2 | 0.8259859 | 22.47622 | 181282.951 | 98.28 |
|
||
| ^3B3g | 3 | 0.8833929 | 24.03834 | 193882.323 | 21.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6830911 | 18.58785 | 149921.158 | 0.28 |
|
||
| ^1Au | 2 | 0.9743998 | 26.51477 | 213856.027 | 95.27 |
|
||
| ^1Au | 3 | 0.9750297 | 26.53191 | 213994.292 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6863864 | 18.67752 | 150644.405 | 1.22 |
|
||
| ^3Au | 2 | 0.9499118 | 25.84842 | 208481.548 | 98.69 |
|
||
| ^3Au | 3 | 0.9716445 | 26.43979 | 213251.306 | 97.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.6544167601
|
||
2 ^1Ag -198.6458967363
|
||
3 ^1Ag -198.3071138486
|
||
1 ^3Ag -198.3527181978
|
||
2 ^3Ag -198.2705518199
|
||
3 ^3Ag -198.2142715402
|
||
1 ^1B3u -199.0525364480
|
||
2 ^1B3u -198.3465692469
|
||
3 ^1B3u -198.2531681823
|
||
1 ^3B3u -199.1039571423
|
||
2 ^3B3u -198.3748094492
|
||
3 ^3B3u -198.2771095903
|
||
1 ^1B2u -199.0525364480
|
||
2 ^1B2u -198.3465692469
|
||
3 ^1B2u -198.2531681823
|
||
1 ^3B2u -199.1039571423
|
||
2 ^3B2u -198.3748094492
|
||
3 ^3B2u -198.2771095903
|
||
1 ^1B1g -198.6544168317
|
||
2 ^1B1g -198.1776136269
|
||
3 ^1B1g -198.1750129696
|
||
1 ^3B1g -198.6709603364
|
||
2 ^3B1g -198.2142731664
|
||
3 ^3B1g -198.1882094021
|
||
1 ^1B1u -198.6559672660
|
||
2 ^1B1u -198.3042678570
|
||
3 ^1B1u -198.2265776088
|
||
1 ^3B1u -198.9313019869
|
||
2 ^3B1u -198.5922798689
|
||
3 ^3B1u -198.5897271689
|
||
1 ^1B2g -198.8982132005
|
||
2 ^1B2g -198.4297749433
|
||
3 ^1B2g -198.3265294063
|
||
1 ^3B2g -198.9300851173
|
||
2 ^3B2g -198.4526803060
|
||
3 ^3B2g -198.3952733430
|
||
1 ^1B3g -198.8982132005
|
||
2 ^1B3g -198.4297749433
|
||
3 ^1B3g -198.3265294063
|
||
1 ^3B3g -198.9300851173
|
||
2 ^3B3g -198.4526803060
|
||
3 ^3B3g -198.3952733430
|
||
1 ^1Au -198.5955751525
|
||
2 ^1Au -198.3042664510
|
||
3 ^1Au -198.3036364670
|
||
1 ^3Au -198.5922797967
|
||
2 ^3Au -198.3287543785
|
||
3 ^3Au -198.3070217630
|
||
|
||
|
||
Total SCF energy: -198.7590257569
|
||
Total RSTAR energy: -199.2786662142
|
||
Total CC3 energy: -199.2951705065
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4757275 | 12.94520 | 104410.113 | 0.17 |
|
||
| ^1Ag | 2 | 0.4905151 | 13.34759 | 107655.620 | 0.62 |
|
||
| ^1Ag | 3 | 0.8998753 | 24.48685 | 197499.791 | 51.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9226061 | 25.10539 | 202488.636 | 97.84 |
|
||
| ^3Ag | 2 | 1.0077730 | 27.42290 | 221180.609 | 98.86 |
|
||
| ^3Ag | 3 | 1.0639073 | 28.95039 | 233500.653 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2242307 | 6.10163 | 49212.949 | 93.51 |
|
||
| ^1B3u | 2 | 0.9284666 | 25.26486 | 203774.858 | 89.57 |
|
||
| ^1B3u | 3 | 0.9474372 | 25.78108 | 207938.436 | 5.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1744576 | 4.74723 | 38289.025 | 98.46 |
|
||
| ^3B3u | 2 | 0.8981673 | 24.44038 | 197124.937 | 48.09 |
|
||
| ^3B3u | 3 | 0.9021548 | 24.54888 | 198000.099 | 85.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2242307 | 6.10163 | 49212.949 | 93.51 |
|
||
| ^1B2u | 2 | 0.9284666 | 25.26486 | 203774.858 | 89.57 |
|
||
| ^1B2u | 3 | 0.9474372 | 25.78108 | 207938.436 | 5.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1744576 | 4.74723 | 38289.025 | 98.46 |
|
||
| ^3B2u | 2 | 0.8981673 | 24.44038 | 197124.937 | 48.09 |
|
||
| ^3B2u | 3 | 0.9021548 | 24.54888 | 198000.099 | 85.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4757266 | 12.94518 | 104409.917 | 0.09 |
|
||
| ^1B1g | 2 | 0.9517128 | 25.89742 | 208876.807 | 1.02 |
|
||
| ^1B1g | 3 | 1.1009052 | 29.95715 | 241620.763 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4532085 | 12.33243 | 99467.763 | 0.32 |
|
||
| ^3B1g | 2 | 0.8846605 | 24.07284 | 194160.530 | 2.11 |
|
||
| ^3B1g | 3 | 1.0639066 | 28.95037 | 233500.500 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6136056 | 16.69706 | 134670.858 | 94.72 |
|
||
| ^1B1u | 2 | 0.8712438 | 23.70775 | 191215.914 | 1.63 |
|
||
| ^1B1u | 3 | 0.9193028 | 25.01550 | 201763.631 | 7.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3500176 | 9.52446 | 76819.992 | 99.36 |
|
||
| ^3B1u | 2 | 0.5510183 | 14.99397 | 120934.544 | 0.55 |
|
||
| ^3B1u | 3 | 0.5540543 | 15.07658 | 121600.855 | 0.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3706590 | 10.08614 | 81350.250 | 85.10 |
|
||
| ^1B2g | 2 | 0.8121228 | 22.09899 | 178240.346 | 10.96 |
|
||
| ^1B2g | 3 | 0.8481923 | 23.08049 | 186156.695 | 93.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3439110 | 9.35829 | 75479.742 | 97.20 |
|
||
| ^3B2g | 2 | 0.7369517 | 20.05348 | 161742.206 | 21.03 |
|
||
| ^3B2g | 3 | 0.8264111 | 22.48779 | 181376.261 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3706590 | 10.08614 | 81350.250 | 85.10 |
|
||
| ^1B3g | 2 | 0.8121228 | 22.09899 | 178240.346 | 10.96 |
|
||
| ^1B3g | 3 | 0.8481923 | 23.08049 | 186156.695 | 93.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3439110 | 9.35829 | 75479.742 | 97.20 |
|
||
| ^3B3g | 2 | 0.7369517 | 20.05348 | 161742.206 | 21.03 |
|
||
| ^3B3g | 3 | 0.8264111 | 22.48779 | 181376.261 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5473997 | 14.89550 | 120140.347 | 0.13 |
|
||
| ^1Au | 2 | 0.8712443 | 23.70776 | 191216.013 | 1.63 |
|
||
| ^1Au | 3 | 0.9742819 | 26.51156 | 213830.168 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5510178 | 14.99396 | 120934.432 | 0.55 |
|
||
| ^3Au | 2 | 0.7870133 | 21.41572 | 172729.462 | 2.13 |
|
||
| ^3Au | 3 | 0.9495403 | 25.83831 | 208400.012 | 98.29 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8194430244
|
||
2 ^1Ag -198.8046554042
|
||
3 ^1Ag -198.3952952372
|
||
1 ^3Ag -198.3725643853
|
||
2 ^3Ag -198.2873974894
|
||
3 ^3Ag -198.2312632393
|
||
1 ^1B3u -199.0709398114
|
||
2 ^1B3u -198.3667039266
|
||
3 ^1B3u -198.3477332721
|
||
1 ^3B3u -199.1207128683
|
||
2 ^3B3u -198.3970031990
|
||
3 ^3B3u -198.3930156654
|
||
1 ^1B2u -199.0709398114
|
||
2 ^1B2u -198.3667039266
|
||
3 ^1B2u -198.3477332721
|
||
1 ^3B2u -199.1207128683
|
||
2 ^3B2u -198.3970031990
|
||
3 ^3B2u -198.3930156654
|
||
1 ^1B1g -198.8194439181
|
||
2 ^1B1g -198.3434577398
|
||
3 ^1B1g -198.1942652950
|
||
1 ^3B1g -198.8419620260
|
||
2 ^3B1g -198.4105100313
|
||
3 ^3B1g -198.2312639381
|
||
1 ^1B1u -198.6815649241
|
||
2 ^1B1u -198.4239266904
|
||
3 ^1B1u -198.3758677550
|
||
1 ^3B1u -198.9451528641
|
||
2 ^3B1u -198.7441521732
|
||
3 ^3B1u -198.7411162385
|
||
1 ^1B2g -198.9245114918
|
||
2 ^1B2g -198.4830477249
|
||
3 ^1B2g -198.4469781887
|
||
1 ^3B2g -198.9512594957
|
||
2 ^3B2g -198.5582187839
|
||
3 ^3B2g -198.4687594463
|
||
1 ^1B3g -198.9245114918
|
||
2 ^1B3g -198.4830477249
|
||
3 ^1B3g -198.4469781887
|
||
1 ^3B3g -198.9512594957
|
||
2 ^3B3g -198.5582187839
|
||
3 ^3B3g -198.4687594463
|
||
1 ^1Au -198.7477708011
|
||
2 ^1Au -198.4239262383
|
||
3 ^1Au -198.3208885663
|
||
1 ^3Au -198.7441526850
|
||
2 ^3Au -198.5081571629
|
||
3 ^3Au -198.3456301768
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9921.929 2515.870
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:33:06 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 45 minutes 22 seconds
|
||
Total wall time used in DALTON: 41 minutes 56 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:33:06 2019
|
||
Host name : nazare079.cluster
|