16045 lines
648 KiB
Plaintext
16045 lines
648 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 12:08:38 2019
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Host name : nazare077.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 3.300
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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 1.65000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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|
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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
|
||
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 1.6500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
|
||
|
||
|
||
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: 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 28.967916 0.000000 1.000000 0.000000
|
||
IC 28.967916 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 17446.16 MHz ( 0.581941 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.545454545455 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.33 seconds
|
||
Total wall time used in HERMIT: 0.08 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.383973 -1.666115 -0.796557
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.768033
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.768033
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.382709 -1.513979 -0.627066
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.691967
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.691967
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:08:38 2019
|
||
Host name : nazare077.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.615629501 1.30D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002390
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.671355745 2.51D-01 -5.57D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002584
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.673836897 4.87D-02 -2.48D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002791
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.674044594 1.36D-02 -2.08D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002576
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.674056197 2.84D-03 -1.16D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002640
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.674056536 5.91D-04 -3.38D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002608
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.674056552 6.85D-05 -1.67D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002614
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.674056553 5.77D-06 -2.94D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002614
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.674056553 6.38D-07 -2.96D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.674056552767 6.38D-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 -26.44884041 -1.66340182 -0.64448815 0.67300777 1.00064261
|
||
1.91216993 2.17371757 3.19164333 3.79012261 7.16981136
|
||
7.28311269 8.62036273 8.73472974 9.02719553 13.05951385
|
||
22.10971569
|
||
|
||
2 B3u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570
|
||
7.33090387 8.60345623 8.82859463
|
||
|
||
3 B2u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570
|
||
7.33090387 8.60345623 8.82859463
|
||
|
||
4 B1g 2.17371757 7.28311269 8.73472974
|
||
|
||
5 B1u -26.44871296 -1.55930779 -0.08611682 0.75986185 1.17418860
|
||
2.24413060 3.05616649 3.37620096 4.32578696 7.30350685
|
||
7.35963759 8.78456580 9.01359089 9.96293526 13.96784304
|
||
22.13481153
|
||
|
||
6 B2g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525
|
||
7.33208565 8.95667067 8.98819392
|
||
|
||
7 B3g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525
|
||
7.33208565 8.95667067 8.98819392
|
||
|
||
8 Au 2.24413060 7.30350685 8.78456580
|
||
|
||
E(LUMO) : -0.08611682 au (symmetry 5)
|
||
- E(HOMO) : -0.64448815 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.55837133 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.140 0.028
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.674056552767
|
||
@ Nuclear repulsion: 24.545454545455
|
||
@ Electronic energy: -223.219511098221
|
||
|
||
@ Final gradient norm: 0.000000637949
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:08:38 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7037 -0.0038 0.0073 0.0395 -0.0188 0.1184 0.0000
|
||
2 F :s -0.0121 0.6781 0.1218 -0.2124 0.0061 0.5865 0.0000
|
||
3 F :s 0.0038 0.0048 -0.0017 -0.5073 0.0945 -0.1597 -0.0000
|
||
4 F :s 0.0013 -0.0109 0.0102 2.0826 -0.1669 0.0588 -0.0000
|
||
5 F :pz -0.0012 -0.0265 0.6082 -0.0146 -0.1845 -0.5003 0.0000
|
||
6 F :pz 0.0004 -0.0146 0.0303 -0.1068 -1.0988 0.5047 -0.0000
|
||
7 F :pz 0.0003 0.0011 0.0337 0.2038 0.9473 0.1617 -0.0000
|
||
8 F :dxx 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 -0.0040
|
||
9 F :dyy 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 0.0040
|
||
10 F :dzz 0.0008 0.0008 -0.0017 -0.0497 0.0050 -0.0194 -0.0000
|
||
11 F :dxx 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 0.3539
|
||
12 F :dyy 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 -0.3539
|
||
13 F :dzz 0.0015 0.0054 -0.0157 -0.3802 0.1411 -0.4755 -0.0000
|
||
14 F :fxxz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 -0.0020
|
||
15 F :fyyz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 0.0020
|
||
16 F :fzzz 0.0000 0.0006 -0.0001 0.0092 0.0725 -0.0344 0.0000
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6542 -0.0751 -0.0890 -0.0000 -0.0021 -0.0000
|
||
2 F :s 2.9658 -0.3512 -0.2333 -0.0000 -0.0599 -0.0000
|
||
3 F :s -0.9678 0.0838 0.0781 0.0000 0.0063 0.0000
|
||
4 F :s 0.7051 -0.0863 0.1918 -0.0000 -0.0802 -0.0000
|
||
5 F :pz -0.1638 -2.4377 -0.3098 0.0000 0.2169 -0.0000
|
||
6 F :pz 0.3707 4.1413 0.0864 -0.0000 1.0938 0.0000
|
||
7 F :pz -0.0362 0.1050 0.0576 0.0000 -0.2124 -0.0000
|
||
8 F :dxx -0.1416 0.0077 0.0304 -0.0030 -0.1980 -0.4091
|
||
9 F :dyy -0.1416 0.0077 0.0304 0.0030 -0.1980 0.4091
|
||
10 F :dzz -0.1289 0.0290 -0.0039 0.0000 0.4078 0.0000
|
||
11 F :dxx -0.8280 0.0199 -0.0176 -0.0017 0.1219 0.2014
|
||
12 F :dyy -0.8280 0.0199 -0.0176 0.0017 0.1219 -0.2014
|
||
13 F :dzz -0.6746 0.1607 -0.0305 0.0000 -0.1368 0.0000
|
||
14 F :fxxz -0.0336 -0.3133 0.3067 -0.3534 -0.1743 0.0033
|
||
15 F :fyyz -0.0336 -0.3133 0.3067 0.3534 -0.1743 -0.0033
|
||
16 F :fzzz -0.0191 -0.2854 -0.1365 0.0000 -0.2479 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176
|
||
2 F :px -0.0079 -0.8273 -0.1809 4.0818 -0.0554 0.0000 0.4654
|
||
3 F :px -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905
|
||
4 F :dxz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014
|
||
5 F :dxz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704
|
||
6 F :fxxx 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691
|
||
7 F :fxyy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691
|
||
8 F :fxzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135
|
||
|
||
Orbital 8
|
||
1 F :px 0.0379
|
||
2 F :px 3.2164
|
||
3 F :px -0.4198
|
||
4 F :dxz -0.1218
|
||
5 F :dxz 0.0559
|
||
6 F :fxxx -0.5349
|
||
7 F :fxyy -0.5349
|
||
8 F :fxzz -0.5529
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176
|
||
2 F :py -0.0079 -0.8273 -0.1809 4.0818 -0.0554 -0.0000 0.4654
|
||
3 F :py -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905
|
||
4 F :dyz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014
|
||
5 F :dyz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704
|
||
6 F :fxxy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691
|
||
7 F :fyyy 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691
|
||
8 F :fyzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135
|
||
|
||
Orbital 8
|
||
1 F :py 0.0379
|
||
2 F :py 3.2164
|
||
3 F :py -0.4198
|
||
4 F :dyz -0.1218
|
||
5 F :dyz 0.0559
|
||
6 F :fxxy -0.5349
|
||
7 F :fyyy -0.5349
|
||
8 F :fyzz -0.5529
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0080 0.0060 0.8182
|
||
2 F :dxy 0.7077 0.0033 -0.4029
|
||
3 F :fxyz -0.0039 0.7069 -0.0066
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7036 -0.0011 0.0009 0.0300 -0.0550 0.0000 -0.0965
|
||
2 F :s -0.0124 0.7173 -0.1220 -0.1368 -0.3797 0.0000 -0.4168
|
||
3 F :s 0.0041 0.0042 -0.0086 -0.3499 -0.5431 -0.0000 -0.2213
|
||
4 F :s 0.0008 -0.0012 -0.0412 1.3650 3.2483 0.0000 1.8485
|
||
5 F :pz -0.0009 0.0477 0.7179 -0.1915 0.0550 -0.0000 -0.5365
|
||
6 F :pz 0.0001 -0.0002 -0.0430 -0.6381 0.7354 0.0000 1.1423
|
||
7 F :pz 0.0006 -0.0068 0.1598 0.8028 -1.5972 0.0000 -0.9375
|
||
8 F :dxx 0.0010 0.0010 -0.0016 -0.0368 -0.0398 0.0020 -0.0157
|
||
9 F :dyy 0.0010 0.0010 -0.0016 -0.0368 -0.0398 -0.0020 -0.0157
|
||
10 F :dzz 0.0008 -0.0000 -0.0004 -0.0334 -0.0539 -0.0000 0.0020
|
||
11 F :dxx 0.0018 0.0018 -0.0065 -0.2406 -0.4075 -0.3563 -0.4184
|
||
12 F :dyy 0.0018 0.0018 -0.0065 -0.2406 -0.4075 0.3563 -0.4184
|
||
13 F :dzz 0.0016 -0.0008 0.0000 -0.2616 -0.4197 -0.0000 0.3272
|
||
14 F :fxxz 0.0001 -0.0002 0.0036 0.0438 -0.0432 -0.0005 -0.0899
|
||
15 F :fyyz 0.0001 -0.0002 0.0036 0.0438 -0.0432 0.0005 -0.0899
|
||
16 F :fzzz 0.0001 0.0001 0.0045 0.0442 -0.0496 0.0000 -0.0747
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.6057 0.1036 0.0000 0.1445 0.0000
|
||
2 F :s -2.7995 0.6073 0.0000 0.4295 0.0000
|
||
3 F :s 1.0418 -0.2608 -0.0000 -0.1789 -0.0000
|
||
4 F :s -1.5573 0.8514 -0.0000 -0.0320 -0.0000
|
||
5 F :pz -0.6082 -2.4204 0.0000 0.1932 0.0000
|
||
6 F :pz 0.9294 3.8632 -0.0000 0.4800 -0.0000
|
||
7 F :pz 0.4289 -0.0237 0.0000 -0.1934 -0.0000
|
||
8 F :dxx 0.1400 -0.0187 0.0078 -0.0768 0.4102
|
||
9 F :dyy 0.1400 -0.0187 -0.0078 -0.0768 -0.4102
|
||
10 F :dzz 0.1346 -0.0421 -0.0000 0.0497 -0.0000
|
||
11 F :dxx 0.8938 -0.2395 -0.0022 -0.0340 -0.2074
|
||
12 F :dyy 0.8938 -0.2395 0.0022 -0.0340 0.2074
|
||
13 F :dzz 0.7711 -0.3365 0.0000 -0.0455 -0.0000
|
||
14 F :fxxz -0.0748 -0.2351 -0.3536 0.1508 0.0075
|
||
15 F :fyyz -0.0748 -0.2351 0.3536 0.1508 -0.0075
|
||
16 F :fzzz -0.0694 -0.2807 0.0000 -0.2798 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564
|
||
2 F :px -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069
|
||
3 F :px -0.0038 1.1574 -0.2128 0.0660 0.0563 -0.0000 -0.1302
|
||
4 F :dxz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228
|
||
5 F :dxz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658
|
||
6 F :fxxx 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584
|
||
7 F :fxyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584
|
||
8 F :fxzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174
|
||
|
||
Orbital 8
|
||
1 F :px -0.0609
|
||
2 F :px 3.4594
|
||
3 F :px -0.5041
|
||
4 F :dxz 0.0846
|
||
5 F :dxz -0.0367
|
||
6 F :fxxx -0.5672
|
||
7 F :fxyy -0.5672
|
||
8 F :fxzz -0.5333
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564
|
||
2 F :py -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069
|
||
3 F :py -0.0038 1.1574 -0.2128 0.0660 0.0563 0.0000 -0.1302
|
||
4 F :dyz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228
|
||
5 F :dyz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658
|
||
6 F :fxxy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584
|
||
7 F :fyyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584
|
||
8 F :fyzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174
|
||
|
||
Orbital 8
|
||
1 F :py -0.0609
|
||
2 F :py 3.4594
|
||
3 F :py -0.5041
|
||
4 F :dyz 0.0846
|
||
5 F :dyz -0.0367
|
||
6 F :fxxy -0.5672
|
||
7 F :fyyy -0.5672
|
||
8 F :fyzz -0.5333
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0040 -0.0157 -0.8203
|
||
2 F :dxy 0.7125 0.0044 0.4147
|
||
3 F :fxyz 0.0011 0.7072 -0.0150
|
||
|
||
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 12:08:38 2019
|
||
Host name : nazare077.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 -26.4488
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4487
|
||
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 : -199.2399485222619262
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2399373051823090
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2518519801041634
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2554466646958247
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2554204243059246
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2554122186426184
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2554218699216619
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2554234824303876
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2554232030921639
|
||
Iter. 9: Coupled cluster CC2 energy : -199.2554231933394249
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.255423193339
|
||
Final 2-norm of the CC vector function: 1.56919837D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6740565528
|
||
|
||
Total MP2 energy: -199.2399485223
|
||
|
||
Total CC2 energy: -199.2554231933
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8775898256 23.8804339224
|
||
2 1.0090981395 27.4589571799
|
||
3 1.0095089450 27.4701357656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.377833367768204
|
||
@@ 1 2 -198.246325053825473
|
||
@@ 1 3 -198.245914248346367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8646 %
|
||
|
||
Double Excitation Contribution : 24.1354 %
|
||
|
||
||T1||/||T2|| : 1.7729
|
||
|
||
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 | | -0.842581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.231186 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.387305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.174201
|
||
|
||
Printed all double excitations greater than 0.098256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1254 %
|
||
|
||
Double Excitation Contribution : 9.8746 %
|
||
|
||
||T1||/||T2|| : 3.0211
|
||
|
||
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 | | -0.664619 |
|
||
| 3 3 | 1 1 | 34 | | 0.664619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.083153 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.083153 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.174777 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.174777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.189869
|
||
|
||
Printed all double excitations greater than 0.062848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2322 %
|
||
|
||
Double Excitation Contribution : 14.7678 %
|
||
|
||
||T1||/||T2|| : 2.4024
|
||
|
||
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 | | 0.769048 |
|
||
| 1 1 | 2 2 | 15 | | -0.303328 |
|
||
| 5 5 | 1 1 | 41 | | 0.310474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.117383 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.311781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.184643
|
||
|
||
Printed all double excitations greater than 0.076858
|
||
|
||
--------------------------
|
||
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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8287519801 22.5514885459
|
||
2 0.9558805473 26.0108328308
|
||
3 0.9898214607 26.9344120660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.426671213215315
|
||
@@ 1 2 -198.299542646061838
|
||
@@ 1 3 -198.265601732654659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 1.4765 %
|
||
|
||
||T1||/||T2|| : 7.4904
|
||
|
||
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 | | 0.971727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.074895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198241
|
||
|
||
|
||
Printed all double excitations greater than 0.026466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6295 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0391 % / 1.3314 %
|
||
|
||
||T1||/||T2|| : 6.4176
|
||
|
||
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 | | 0.663693 |
|
||
| 3 3 | 1 1 | 34 | | 0.663667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.060242 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.060238 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.068835 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.068831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.197615
|
||
|
||
|
||
Printed all double excitations greater than 0.030793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4277 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4851 % / 2.0872 %
|
||
|
||
||T1||/||T2|| : 5.1955
|
||
|
||
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 | | 0.692362 |
|
||
| 3 3 | 1 1 | 34 | | -0.692356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.074081 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.074077 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.081259 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.081254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.196395
|
||
|
||
|
||
Printed all double excitations greater than 0.037801
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0780887066 2.1249017974
|
||
2 0.8946503406 24.3446741517
|
||
3 0.9430519024 25.6617476471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.177334486753409
|
||
@@ 2 2 -198.360772852735494
|
||
@@ 2 3 -198.312371290903087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3164 %
|
||
|
||
Double Excitation Contribution : 7.6836 %
|
||
|
||
||T1||/||T2|| : 3.4662
|
||
|
||
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 | | 0.956820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.226874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.192163
|
||
|
||
Printed all double excitations greater than 0.055439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9057 %
|
||
|
||
Double Excitation Contribution : 13.0943 %
|
||
|
||
||T1||/||T2|| : 2.5762
|
||
|
||
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 | | -0.833717 |
|
||
| 5 6 | 2 1 | 39 | | 0.409157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.083504 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.163448 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.252710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.186447
|
||
|
||
Printed all double excitations greater than 0.072372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1734 %
|
||
|
||
Double Excitation Contribution : 5.8266 %
|
||
|
||
||T1||/||T2|| : 4.0203
|
||
|
||
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 | | 0.459921 |
|
||
| 5 6 | 2 1 | 39 | | 0.851534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.146043 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.074529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.194086
|
||
|
||
Printed all double excitations greater than 0.048277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
2 1.01578857D+00 1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 1.01578857D+00-1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.04370512
|
||
2 1.01578857
|
||
3 1.01578857
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.01547105
|
||
3 -0.01547105
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0436293202 1.1872141946
|
||
2 0.8769476421 23.8629592221
|
||
3 0.9150873598 24.9007937339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.211793873147570
|
||
@@ 2 2 -198.378475551207742
|
||
@@ 2 3 -198.340335833515184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3315 % / 1.5596 %
|
||
|
||
||T1||/||T2|| : 7.2028
|
||
|
||
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 | | 0.984770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.095426 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198100
|
||
|
||
|
||
Printed all double excitations greater than 0.027503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9204 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6204 % / 2.4592 %
|
||
|
||
||T1||/||T2|| : 4.8489
|
||
|
||
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 | | -0.969993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.106422 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.045888 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.041116 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.116572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.195878
|
||
|
||
|
||
Printed all double excitations greater than 0.040396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4574 % / 2.2490 %
|
||
|
||
||T1||/||T2|| : 5.0971
|
||
|
||
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 | | 0.973650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.040773 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.096028 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.101787 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.048964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.196259
|
||
|
||
|
||
Printed all double excitations greater than 0.038504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0780887066 2.1249017974
|
||
2 0.8946503406 24.3446741517
|
||
3 0.9430519024 25.6617476471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.177334486753409
|
||
@@ 3 2 -198.360772852735465
|
||
@@ 3 3 -198.312371290903059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3164 %
|
||
|
||
Double Excitation Contribution : 7.6836 %
|
||
|
||
||T1||/||T2|| : 3.4662
|
||
|
||
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 | | 0.956820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.226874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.192163
|
||
|
||
Printed all double excitations greater than 0.055439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9057 %
|
||
|
||
Double Excitation Contribution : 13.0943 %
|
||
|
||
||T1||/||T2|| : 2.5762
|
||
|
||
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 | | -0.833717 |
|
||
| 5 7 | 2 1 | 42 | | 0.409157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.163448 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.083504 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.252710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.186447
|
||
|
||
Printed all double excitations greater than 0.072372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1734 %
|
||
|
||
Double Excitation Contribution : 5.8266 %
|
||
|
||
||T1||/||T2|| : 4.0203
|
||
|
||
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 | | 0.459921 |
|
||
| 5 7 | 2 1 | 42 | | 0.851534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.146043 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.074529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.194086
|
||
|
||
Printed all double excitations greater than 0.048277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
2 1.01578857D+00 1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 1.01578857D+00-1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.04370512
|
||
2 1.01578857
|
||
3 1.01578857
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.01547105
|
||
3 -0.01547105
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0436293202 1.1872141946
|
||
2 0.8769476421 23.8629592221
|
||
3 0.9150873598 24.9007937339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.211793873147570
|
||
@@ 3 2 -198.378475551207714
|
||
@@ 3 3 -198.340335833515184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3315 % / 1.5596 %
|
||
|
||
||T1||/||T2|| : 7.2028
|
||
|
||
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 | | 0.984770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.095426 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198100
|
||
|
||
|
||
Printed all double excitations greater than 0.027503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9204 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6204 % / 2.4592 %
|
||
|
||
||T1||/||T2|| : 4.8489
|
||
|
||
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 | | -0.969993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.106422 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.041116 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.045888 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.116572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.195878
|
||
|
||
|
||
Printed all double excitations greater than 0.040396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4574 % / 2.2490 %
|
||
|
||
||T1||/||T2|| : 5.0971
|
||
|
||
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 | | 0.973650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.040773 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.096028 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.101787 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.048964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.196259
|
||
|
||
|
||
Printed all double excitations greater than 0.038504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0078426320 27.4247930814
|
||
2 1.0090967732 27.4589199998
|
||
3 1.1160592296 30.3695164978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.247580561380204
|
||
@@ 4 2 -198.246326420167890
|
||
@@ 4 3 -198.139363963737367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1253 %
|
||
|
||
Double Excitation Contribution : 9.8747 %
|
||
|
||
||T1||/||T2|| : 3.0211
|
||
|
||
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 | | 0.667299 |
|
||
| 3 2 | 1 1 | 7 | | -0.667564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.078513 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.078480 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.172333 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.172262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.189869
|
||
|
||
Printed all double excitations greater than 0.062848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5818 %
|
||
|
||
Double Excitation Contribution : 10.4182 %
|
||
|
||
||T1||/||T2|| : 2.9323
|
||
|
||
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 | | 0.662736 |
|
||
| 3 2 | 1 1 | 7 | | 0.662487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.082883 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.082914 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.174210 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.174273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.189295
|
||
|
||
Printed all double excitations greater than 0.064554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2620 %
|
||
|
||
Double Excitation Contribution : 6.7380 %
|
||
|
||
||T1||/||T2|| : 3.7204
|
||
|
||
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 | | 0.669901 |
|
||
| 7 6 | 1 1 | 24 | | -0.670080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.136460 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.136423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.193145
|
||
|
||
Printed all double excitations greater than 0.051915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9898201935 26.9343775839
|
||
2 1.0077732087 27.4229039780
|
||
3 1.0955174557 29.8105463958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.265602999848625
|
||
@@ 4 2 -198.247649984655737
|
||
@@ 4 3 -198.159905737636763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4278 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4850 % / 2.0872 %
|
||
|
||
||T1||/||T2|| : 5.1955
|
||
|
||
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 | | 0.692352 |
|
||
| 3 2 | 1 1 | 7 | | 0.692364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.074081 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.074079 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.081258 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.081256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.196395
|
||
|
||
|
||
Printed all double excitations greater than 0.037801
|
||
|
||
|
||
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 : 95.4538 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8970 % / 2.6492 %
|
||
|
||
||T1||/||T2|| : 4.5822
|
||
|
||
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 | | 0.686821 |
|
||
| 3 2 | 1 1 | 7 | | -0.686804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.081222 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.081225 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.088689 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.088692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.195401
|
||
|
||
|
||
Printed all double excitations greater than 0.042644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3046 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5611 % / 2.1343 %
|
||
|
||
||T1||/||T2|| : 5.1049
|
||
|
||
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 | | 0.692789 |
|
||
| 7 6 | 1 1 | 24 | | 0.692823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.040072 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.040071 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.068984 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.074964 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.068981 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.074961 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.041273 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.041271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.196270
|
||
|
||
|
||
Printed all double excitations greater than 0.038447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4633791305 12.6091875548
|
||
2 0.9638407607 26.2274412578
|
||
3 0.9741057932 26.5067669993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.792044062844212
|
||
@@ 5 2 -198.291582432595163
|
||
@@ 5 3 -198.281317400161214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6285 %
|
||
|
||
Double Excitation Contribution : 3.3715 %
|
||
|
||
||T1||/||T2|| : 5.3535
|
||
|
||
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 | | 0.936340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056313 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.061723 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.059123 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.047491 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.047491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.196600
|
||
|
||
Printed all double excitations greater than 0.036724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4284 %
|
||
|
||
Double Excitation Contribution : 8.5716 %
|
||
|
||
||T1||/||T2|| : 3.2660
|
||
|
||
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 | | 0.675041 |
|
||
| 3 7 | 1 1 | 63 | | -0.675041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.153699 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.153699 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.072229 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.072229 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068811 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.191236
|
||
|
||
Printed all double excitations greater than 0.058554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5484 %
|
||
|
||
Double Excitation Contribution : 14.4516 %
|
||
|
||
||T1||/||T2|| : 2.4330
|
||
|
||
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 | | -0.284567 |
|
||
| 3 7 | 1 1 | 63 | | -0.284567 |
|
||
| 5 1 | 1 1 | 1 | | 0.805789 |
|
||
| 5 1 | 2 2 | 16 | | 0.187059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.078139 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.078139 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.290113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.184985
|
||
|
||
Printed all double excitations greater than 0.076030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0815109845 2.2180267153
|
||
2 0.9069835386 24.6802775413
|
||
3 0.9285838488 25.2680518818
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.173912208884161
|
||
@@ 5 2 -198.348439654726604
|
||
@@ 5 3 -198.326839344506624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1110 % / 0.3500 %
|
||
|
||
||T1||/||T2|| : 14.6931
|
||
|
||
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 | | 0.990222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.022285 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.014324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199538
|
||
|
||
|
||
Printed all double excitations greater than 0.013580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7730 % / 1.4081 %
|
||
|
||
||T1||/||T2|| : 6.6969
|
||
|
||
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 | | -0.554849 |
|
||
| 3 7 | 1 1 | 63 | | -0.554849 |
|
||
| 5 1 | 1 1 | 1 | | -0.559591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.056007 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.056007 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.044275 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.047928 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.047928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.197807
|
||
|
||
|
||
Printed all double excitations greater than 0.029537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5935 % / 1.5671 %
|
||
|
||
||T1||/||T2|| : 6.7293
|
||
|
||
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 | | 0.391240 |
|
||
| 3 7 | 1 1 | 63 | | 0.391240 |
|
||
| 5 1 | 1 1 | 1 | | -0.801799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.038765 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.038765 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.065827 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.035524 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.035524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.197828
|
||
|
||
|
||
Printed all double excitations greater than 0.029398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.848
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1287264087 3.5028237662
|
||
2 0.8512382320 23.1633705839
|
||
3 0.9807929069 26.6887326211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.126696784598778
|
||
@@ 6 2 -198.404184961384942
|
||
@@ 6 3 -198.274630286401276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8915 %
|
||
|
||
Double Excitation Contribution : 9.1085 %
|
||
|
||
||T1||/||T2|| : 3.1589
|
||
|
||
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 | | 0.949658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.252966 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.190674
|
||
|
||
Printed all double excitations greater than 0.060360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3656 %
|
||
|
||
Double Excitation Contribution : 9.6344 %
|
||
|
||
||T1||/||T2|| : 3.0626
|
||
|
||
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 | | 0.941021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.219051 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.077700 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.105028 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.190122
|
||
|
||
Printed all double excitations greater than 0.062079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7295 %
|
||
|
||
Double Excitation Contribution : 9.2705 %
|
||
|
||
||T1||/||T2|| : 3.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 16 | | 0.936292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.069726 |
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.081982 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.216957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190504
|
||
|
||
Printed all double excitations greater than 0.060895
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1031887074 2.8079075639
|
||
2 0.8326261315 22.6569095677
|
||
3 0.9635898072 26.2206124633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.152234485912970
|
||
@@ 6 2 -198.422797061832540
|
||
@@ 6 3 -198.291833386182901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3135 % / 1.7885 %
|
||
|
||
||T1||/||T2|| : 6.8244
|
||
|
||
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 | | 0.984046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.105547 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197887
|
||
|
||
|
||
Printed all double excitations greater than 0.028997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4149 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4104 % / 2.1748 %
|
||
|
||
||T1||/||T2|| : 5.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.973723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.104928 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044862 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.039048 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.040198 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.096636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.196382
|
||
|
||
|
||
Printed all double excitations greater than 0.037869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8195 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6312 % / 2.5493 %
|
||
|
||
||T1||/||T2|| : 4.7875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 16 | | 0.972416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.049682 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.104967 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.112122 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.041412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.195775
|
||
|
||
|
||
Printed all double excitations greater than 0.040893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.851
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1287264087 3.5028237662
|
||
2 0.8512382320 23.1633705839
|
||
3 0.9807929069 26.6887326211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.126696784598749
|
||
@@ 7 2 -198.404184961384942
|
||
@@ 7 3 -198.274630286401276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8915 %
|
||
|
||
Double Excitation Contribution : 9.1085 %
|
||
|
||
||T1||/||T2|| : 3.1589
|
||
|
||
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 | | 0.949658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.252966 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.190674
|
||
|
||
Printed all double excitations greater than 0.060360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3656 %
|
||
|
||
Double Excitation Contribution : 9.6344 %
|
||
|
||
||T1||/||T2|| : 3.0626
|
||
|
||
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 | | 0.941021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.219051 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.077700 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.105028 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.190122
|
||
|
||
Printed all double excitations greater than 0.062079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7295 %
|
||
|
||
Double Excitation Contribution : 9.2705 %
|
||
|
||
||T1||/||T2|| : 3.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 19 | | 0.936292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.069726 |
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.081982 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.216957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.190504
|
||
|
||
Printed all double excitations greater than 0.060895
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1031887074 2.8079075639
|
||
2 0.8326261315 22.6569095677
|
||
3 0.9635898072 26.2206124633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.152234485912942
|
||
@@ 7 2 -198.422797061832540
|
||
@@ 7 3 -198.291833386182873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3135 % / 1.7885 %
|
||
|
||
||T1||/||T2|| : 6.8244
|
||
|
||
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 | | 0.984046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.105547 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197887
|
||
|
||
|
||
Printed all double excitations greater than 0.028997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4149 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4104 % / 2.1748 %
|
||
|
||
||T1||/||T2|| : 5.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.973723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.104928 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044862 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.039048 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.040198 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.096636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.196382
|
||
|
||
|
||
Printed all double excitations greater than 0.037869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8195 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6312 % / 2.5493 %
|
||
|
||
||T1||/||T2|| : 4.7875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 19 | | 0.972416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.049682 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.104967 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.112122 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.041412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.195775
|
||
|
||
|
||
Printed all double excitations greater than 0.040893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9627798407 26.1985721545
|
||
2 0.9638404340 26.2274323675
|
||
3 1.1608374143 31.5879928848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.292643352654892
|
||
@@ 8 2 -198.291582759308795
|
||
@@ 8 3 -198.094585779076141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6649 %
|
||
|
||
Double Excitation Contribution : 8.3351 %
|
||
|
||
||T1||/||T2|| : 3.3162
|
||
|
||
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 | | 0.676047 |
|
||
| 3 6 | 1 1 | 24 | | -0.676302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.152872 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.152811 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.070706 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.070678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.191484
|
||
|
||
Printed all double excitations greater than 0.057741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4283 %
|
||
|
||
Double Excitation Contribution : 8.5717 %
|
||
|
||
||T1||/||T2|| : 3.2659
|
||
|
||
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 | | 0.675168 |
|
||
| 3 6 | 1 1 | 24 | | 0.674914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.153673 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.153727 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.072216 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.072246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.191236
|
||
|
||
Printed all double excitations greater than 0.058555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5401 %
|
||
|
||
Double Excitation Contribution : 8.4599 %
|
||
|
||
||T1||/||T2|| : 3.2894
|
||
|
||
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 | | 0.670931 |
|
||
| 7 2 | 1 1 | 7 | | -0.669986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.062668 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.062755 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.156108 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.156328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.191353
|
||
|
||
Printed all double excitations greater than 0.058172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9445630341 25.7028676302
|
||
2 0.9632558652 26.2115254416
|
||
3 1.1417241963 31.0678957680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.310860159283635
|
||
@@ 8 2 -198.292167328097463
|
||
@@ 8 3 -198.113698997013046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7873 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3299 % / 1.8828 %
|
||
|
||
||T1||/||T2|| : 5.4888
|
||
|
||
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 | | 0.693904 |
|
||
| 3 6 | 1 1 | 24 | | 0.693924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.073989 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.073986 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.068038 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.068036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196761
|
||
|
||
|
||
Printed all double excitations greater than 0.035848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2535 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5542 % / 2.1923 %
|
||
|
||
||T1||/||T2|| : 5.0687
|
||
|
||
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 | | 0.692928 |
|
||
| 3 6 | 1 1 | 24 | | -0.692878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.078339 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.078344 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.072190 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.072195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.196218
|
||
|
||
|
||
Printed all double excitations greater than 0.038712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8878 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7124 % / 2.3998 %
|
||
|
||
||T1||/||T2|| : 4.8289
|
||
|
||
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 | | 0.691102 |
|
||
| 7 2 | 1 1 | 7 | | 0.691129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.075147 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.082364 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.075141 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.082358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.195845
|
||
|
||
|
||
Printed all double excitations greater than 0.040557
|
||
|
||
|
||
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 : -199.2554231933394249
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2199933857663439
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2317708276156338
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2425162172064859
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2436595282950407
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2438988602316954
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2439336792312474
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2439323517051264
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2439005522554680
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2438970477768692
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2438964797560743
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2438957258981986
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2438959245592116
|
||
Iter. 13: Coupled cluster CCSD energy : -199.2438957744561492
|
||
Iter. 14: Coupled cluster CCSD energy : -199.2438958036754570
|
||
Iter. 15: Coupled cluster CCSD energy : -199.2438958319503968
|
||
Iter. 16: Coupled cluster CCSD energy : -199.2438958674324851
|
||
Iter. 17: Coupled cluster CCSD energy : -199.2438958654788905
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.243895865479
|
||
Final 2-norm of the CC vector function: 3.92661662D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6740565528
|
||
|
||
Total RSTAR energy: -199.2554231933
|
||
|
||
Total CCSD energy: -199.2438958655
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.2589814356 7.0472433473
|
||
2 0.2613066671 7.1105161148
|
||
3 0.6244366219 16.9917848341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.984914429880376
|
||
@@ 1 2 -198.982589198389377
|
||
@@ 1 3 -198.619459243550580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0775 %
|
||
|
||
Double Excitation Contribution : 99.9225 %
|
||
|
||
||T1||/||T2|| : 0.0278
|
||
|
||
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 | | -0.012491 |
|
||
| 3 3 | 1 1 | 34 | | 0.012491 |
|
||
| 6 6 | 1 1 | 55 | | 0.013588 |
|
||
| 7 7 | 1 1 | 62 | | -0.013588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.550138 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.550138 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.425989 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.425989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.005567
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1016 %
|
||
|
||
Double Excitation Contribution : 99.8984 %
|
||
|
||
||T1||/||T2|| : 0.0319
|
||
|
||
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 | | 0.012589 |
|
||
| 3 3 | 1 1 | 34 | | 0.012589 |
|
||
| 5 5 | 1 1 | 41 | | 0.014698 |
|
||
| 6 6 | 1 1 | 55 | | -0.013818 |
|
||
| 7 7 | 1 1 | 62 | | -0.013818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.544558 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.544558 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.432766 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.432766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.006375
|
||
|
||
Printed all double excitations greater than 0.199898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6991 %
|
||
|
||
Double Excitation Contribution : 86.3009 %
|
||
|
||
||T1||/||T2|| : 0.3984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.181601 |
|
||
| 1 1 | 3 2 | 16 | | -0.096737 |
|
||
| 5 5 | 1 1 | 41 | | -0.294549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.868162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
Printed all single excitations greater than 0.074025
|
||
|
||
Printed all double excitations greater than 0.185797
|
||
|
||
--------------------------
|
||
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 0.8151281279 22.1807646689
|
||
2 0.9646506736 26.2494801080
|
||
3 1.0069376195 27.4001664404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.428767737567938
|
||
@@ 1 2 -198.279245191870643
|
||
@@ 1 3 -198.236958245952849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1570 % / 2.8311 %
|
||
|
||
||T1||/||T2|| : 5.6979
|
||
|
||
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 | | 0.965382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.124310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.196989
|
||
|
||
|
||
Printed all double excitations greater than 0.034572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3446 % / 1.3607 %
|
||
|
||
||T1||/||T2|| : 7.5922
|
||
|
||
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 | | 0.599305 |
|
||
| 3 3 | 1 1 | 34 | | 0.599305 |
|
||
| 6 6 | 1 1 | 55 | | 0.315152 |
|
||
| 7 7 | 1 1 | 62 | | 0.315152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.026541 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.042265 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.026541 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.042265 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.048529 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.048529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2163 % / 1.8350 %
|
||
|
||
||T1||/||T2|| : 6.9101
|
||
|
||
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 | | -0.965117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.093238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197938
|
||
|
||
|
||
Printed all double excitations greater than 0.028645
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0662638678 1.8031315648
|
||
2 0.6294357806 17.1278188614
|
||
3 0.9439299950 25.6856417625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.177631997720681
|
||
@@ 2 2 -198.614460084878743
|
||
@@ 2 3 -198.299965870431748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6740 %
|
||
|
||
Double Excitation Contribution : 14.3260 %
|
||
|
||
||T1||/||T2|| : 2.4455
|
||
|
||
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 | | 0.921526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.348407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.185121
|
||
|
||
Printed all double excitations greater than 0.075699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6428 %
|
||
|
||
Double Excitation Contribution : 86.3572 %
|
||
|
||
||T1||/||T2|| : 0.3975
|
||
|
||
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 | | -0.114720 |
|
||
| 5 6 | 1 1 | 38 | | 0.338441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.890892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.073872
|
||
|
||
Printed all double excitations greater than 0.185857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3297 %
|
||
|
||
Double Excitation Contribution : 6.6703 %
|
||
|
||
||T1||/||T2|| : 3.7406
|
||
|
||
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 | | 0.848455 |
|
||
| 5 6 | 2 1 | 39 | | 0.459148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.076187 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.054668 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.140033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193215
|
||
|
||
Printed all double excitations greater than 0.051654
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0380554767 1.0355421976
|
||
2 0.5573484030 15.1662215339
|
||
3 0.8966621482 24.3994182216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.205840388787209
|
||
@@ 2 2 -198.686547462439080
|
||
@@ 2 3 -198.347233717263691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 2.8163 %
|
||
|
||
||T1||/||T2|| : 5.7258
|
||
|
||
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 | | 0.978877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.147337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.197018
|
||
|
||
|
||
Printed all double excitations greater than 0.034409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.2471 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1978 % / 69.5551 %
|
||
|
||
||T1||/||T2|| : 0.6274
|
||
|
||
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 | | -0.206877 |
|
||
| 5 6 | 1 1 | 38 | | 0.463884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.802475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.106296
|
||
|
||
|
||
Printed all double excitations greater than 0.169414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 1.9430 %
|
||
|
||
||T1||/||T2|| : 6.6348
|
||
|
||
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 | | -0.811864 |
|
||
| 5 6 | 2 1 | 39 | | -0.555238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.030231 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.067110 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.046216 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.058782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
|
||
Printed all double excitations greater than 0.029808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0662638678 1.8031315648
|
||
2 0.6294357806 17.1278188614
|
||
3 0.9439299950 25.6856417625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.177631997720681
|
||
@@ 3 2 -198.614460084878743
|
||
@@ 3 3 -198.299965870431748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6740 %
|
||
|
||
Double Excitation Contribution : 14.3260 %
|
||
|
||
||T1||/||T2|| : 2.4455
|
||
|
||
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 | | 0.921526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.348407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.185121
|
||
|
||
Printed all double excitations greater than 0.075699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6428 %
|
||
|
||
Double Excitation Contribution : 86.3572 %
|
||
|
||
||T1||/||T2|| : 0.3975
|
||
|
||
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 | | -0.114720 |
|
||
| 5 7 | 1 1 | 41 | | 0.338441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.890892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.073872
|
||
|
||
Printed all double excitations greater than 0.185857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3297 %
|
||
|
||
Double Excitation Contribution : 6.6703 %
|
||
|
||
||T1||/||T2|| : 3.7406
|
||
|
||
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 | | 0.848455 |
|
||
| 5 7 | 2 1 | 42 | | 0.459148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.076187 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.054668 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.140033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193215
|
||
|
||
Printed all double excitations greater than 0.051654
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0380554767 1.0355421976
|
||
2 0.5573484030 15.1662215339
|
||
3 0.8966621482 24.3994182216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.205840388787209
|
||
@@ 3 2 -198.686547462439052
|
||
@@ 3 3 -198.347233717263691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 2.8163 %
|
||
|
||
||T1||/||T2|| : 5.7258
|
||
|
||
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 | | 0.978877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.147337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.197018
|
||
|
||
|
||
Printed all double excitations greater than 0.034409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.2471 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1978 % / 69.5551 %
|
||
|
||
||T1||/||T2|| : 0.6274
|
||
|
||
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 | | -0.206877 |
|
||
| 5 7 | 1 1 | 41 | | 0.463884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.802475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.106296
|
||
|
||
|
||
Printed all double excitations greater than 0.169414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 1.9430 %
|
||
|
||
||T1||/||T2|| : 6.6348
|
||
|
||
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 | | -0.811864 |
|
||
| 5 7 | 2 1 | 42 | | -0.555238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.030231 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.067110 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.046216 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.058782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
|
||
Printed all double excitations greater than 0.029808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2589810373 7.0472325089
|
||
2 0.7486752027 20.3724885892
|
||
3 1.0456841958 28.4545144154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.984914828186646
|
||
@@ 4 2 -198.495220662777626
|
||
@@ 4 3 -198.198211669635469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0393 %
|
||
|
||
Double Excitation Contribution : 99.9607 %
|
||
|
||
||T1||/||T2|| : 0.0198
|
||
|
||
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 | | -0.008900 |
|
||
| 3 2 | 1 1 | 7 | | -0.008900 |
|
||
| 6 7 | 1 1 | 31 | | 0.009680 |
|
||
| 7 6 | 1 1 | 24 | | 0.009680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.783969 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.607048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.003967
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2556 %
|
||
|
||
Double Excitation Contribution : 99.7444 %
|
||
|
||
||T1||/||T2|| : 0.0506
|
||
|
||
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 | | -0.028866 |
|
||
| 3 2 | 1 1 | 7 | | -0.028866 |
|
||
| 6 7 | 1 1 | 31 | | -0.019804 |
|
||
| 7 6 | 1 1 | 24 | | -0.019804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.582819 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.759993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.010111
|
||
|
||
Printed all double excitations greater than 0.199744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3403 %
|
||
|
||
Double Excitation Contribution : 6.6597 %
|
||
|
||
||T1||/||T2|| : 3.7438
|
||
|
||
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 | | 0.652773 |
|
||
| 3 2 | 1 1 | 7 | | -0.652771 |
|
||
| 6 7 | 1 1 | 31 | | 0.199536 |
|
||
| 7 6 | 1 1 | 24 | | -0.199536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | -0.071608 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | 0.071609 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.126565 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.126566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.193226
|
||
|
||
Printed all double excitations greater than 0.051613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2557417204 6.9590862113
|
||
2 0.6649826231 18.0950976502
|
||
3 1.0133574171 27.5748580178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.988154145117193
|
||
@@ 4 2 -198.578913242375506
|
||
@@ 4 3 -198.230538448414478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0605 % / 99.7880 %
|
||
|
||
||T1||/||T2|| : 0.0390
|
||
|
||
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 | | 0.016475 |
|
||
| 3 2 | 1 1 | 7 | | -0.016475 |
|
||
| 6 7 | 1 1 | 31 | | -0.019730 |
|
||
| 7 6 | 1 1 | 24 | | 0.019730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.800659 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.583046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.007784
|
||
|
||
|
||
Printed all double excitations greater than 0.199848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 99.1771 %
|
||
|
||
||T1||/||T2|| : 0.0857
|
||
|
||
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 | | 0.048998 |
|
||
| 3 2 | 1 1 | 7 | | -0.048998 |
|
||
| 6 7 | 1 1 | 31 | | 0.032452 |
|
||
| 7 6 | 1 1 | 24 | | -0.032452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.557168 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.776005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.017086
|
||
|
||
|
||
Printed all double excitations greater than 0.199269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2619 % / 1.6790 %
|
||
|
||
||T1||/||T2|| : 7.1080
|
||
|
||
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 | | 0.646049 |
|
||
| 3 2 | 1 1 | 7 | | 0.646049 |
|
||
| 6 7 | 1 1 | 31 | | 0.267665 |
|
||
| 7 6 | 1 1 | 24 | | 0.267665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.043359 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.043359 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.059070 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.059070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
|
||
Printed all double excitations greater than 0.027863
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4628418147 12.5945664484
|
||
2 0.7794053488 21.2086984023
|
||
3 0.9391877742 25.5565993683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.781054050771104
|
||
@@ 5 2 -198.464490516650386
|
||
@@ 5 3 -198.304708091305315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6843 %
|
||
|
||
Double Excitation Contribution : 7.3157 %
|
||
|
||
||T1||/||T2|| : 3.5594
|
||
|
||
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 | | 0.913087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.102610 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.101515 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.112694 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.112694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
Printed all single excitations greater than 0.192545
|
||
|
||
Printed all double excitations greater than 0.054095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3743 %
|
||
|
||
Double Excitation Contribution : 92.6257 %
|
||
|
||
||T1||/||T2|| : 0.2822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.243602 |
|
||
| 5 1 | 1 2 | 15 | | 0.111778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.637904 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.637904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
Printed all single excitations greater than 0.054311
|
||
|
||
Printed all double excitations greater than 0.192484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.0907 %
|
||
|
||
Double Excitation Contribution : 32.9093 %
|
||
|
||
||T1||/||T2|| : 1.4278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.778278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.450202 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.177272 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.177272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9334
|
||
|
||
Printed all single excitations greater than 0.163818
|
||
|
||
Printed all double excitations greater than 0.114733
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0624420321 1.6991341265
|
||
2 0.2675333830 7.2799536739
|
||
3 0.8973853314 24.4190970371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.181453833372274
|
||
@@ 5 2 -198.976362482474372
|
||
@@ 5 3 -198.346510534080579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1006 % / 0.3687 %
|
||
|
||
||T1||/||T2|| : 14.5622
|
||
|
||
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 | | 0.990102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003417 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008598 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007104 |
|
||
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012997 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005996 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003125 |
|
||
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004586 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007996 |
|
||
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003334 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003635 |
|
||
| 5 1 1 1 | 10 6 1 1 | 10 6 | (-) 355 | -0.002834 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011906 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008979 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007252 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003422 |
|
||
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.002822 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005033 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005033 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.006959 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004425 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003513 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003513 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010731 |
|
||
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002970 |
|
||
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002970 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011885 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004207 |
|
||
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003336 |
|
||
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003336 |
|
||
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003154 |
|
||
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.002964 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007996 |
|
||
| 6 1 2 1 | 7 8 1 2 | 35 21 | (-) 1415 | 0.002758 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003710 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003315 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003301 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.002951 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003932 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004016 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005025 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003168 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003758 |
|
||
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003274 |
|
||
| 7 1 3 1 | 7 8 1 2 | 42 21 | (-) 1422 | 0.002758 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.002951 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003932 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003519 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004016 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005025 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003168 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003758 |
|
||
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003274 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004108 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007364 |
|
||
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004055 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004108 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007364 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006142 |
|
||
| 1 2 5 2 | 12 4 1 1 | 54 30 | (-) 2055 | -0.002952 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004913 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006672 |
|
||
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002802 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003343 |
|
||
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003091 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006142 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004913 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006672 |
|
||
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002802 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003343 |
|
||
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003091 |
|
||
| 1 3 5 3 | 5 4 1 1 | 47 37 | (-) 2531 | -0.002952 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005589 |
|
||
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003561 |
|
||
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.002857 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002816 |
|
||
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003592 |
|
||
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006131 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008243 |
|
||
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003547 |
|
||
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004617 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003091 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003901 |
|
||
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003514 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004129 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007095 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006131 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008243 |
|
||
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003547 |
|
||
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004617 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003091 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003901 |
|
||
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003514 |
|
||
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004129 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007095 |
|
||
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003234 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003234 |
|
||
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.003000 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007203 |
|
||
| 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003244 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003199 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003199 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004287 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003806 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.007849 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003291 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.003864 |
|
||
| 6 1 1 2 | 2 4 2 1 | 9 18 | (-) 5619 | 0.002747 |
|
||
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003497 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (+) 5480 | -0.002767 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003656 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004311 |
|
||
| 6 4 1 3 | 2 2 2 1 | 9 29 | (-) 6213 | -0.002747 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.002807 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003658 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003386 |
|
||
| 6 5 1 6 | 2 5 2 1 | 9 42 | (-) 6915 | -0.002806 |
|
||
| 2 5 5 6 | 7 3 1 1 | 38 40 | (-) 6836 | -0.002873 |
|
||
| 6 8 1 7 | 2 1 2 1 | 9 52 | (-) 7455 | -0.002806 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003234 |
|
||
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003234 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003199 |
|
||
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.003000 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007203 |
|
||
| 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003244 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003199 |
|
||
| 7 4 1 2 | 2 1 2 1 | 9 15 | (-) 8373 | -0.002747 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004287 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003806 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.007849 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003291 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.003864 |
|
||
| 7 1 1 3 | 2 4 2 1 | 9 21 | (-) 8697 | -0.002747 |
|
||
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003497 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (+) 8558 | -0.002767 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003656 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004311 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.002807 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003658 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003386 |
|
||
| 7 8 1 6 | 2 2 2 1 | 9 39 | (-) 9669 | -0.002806 |
|
||
| 7 5 1 7 | 2 5 2 1 | 9 45 | (-) 9993 | 0.002806 |
|
||
| 4 5 6 7 | 3 3 1 1 | 41 43 | (-) 9917 | -0.002873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.002740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0591 % / 99.6903 %
|
||
|
||
||T1||/||T2|| : 0.0501
|
||
|
||
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 | | 0.022238 |
|
||
| 3 7 | 1 1 | 63 | | 0.022238 |
|
||
| 5 1 | 1 1 | 1 | | 0.011147 |
|
||
| 5 1 | 1 2 | 15 | | 0.026160 |
|
||
| 6 2 | 1 1 | 29 | | -0.015804 |
|
||
| 7 3 | 1 1 | 36 | | -0.015804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700492 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.010012
|
||
|
||
|
||
Printed all double excitations greater than 0.199749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1589 % / 3.6487 %
|
||
|
||
||T1||/||T2|| : 5.0263
|
||
|
||
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 | | -0.198522 |
|
||
| 3 7 | 1 1 | 63 | | -0.198522 |
|
||
| 5 1 | 1 1 | 1 | | -0.917599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.148538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.196155
|
||
|
||
|
||
Printed all double excitations greater than 0.039026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1036533243 2.8205504322
|
||
2 0.5901731577 16.0594285451
|
||
3 0.8944223348 24.3384697987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.140242541178850
|
||
@@ 6 2 -198.653722707759528
|
||
@@ 6 3 -198.349473530662493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9340 %
|
||
|
||
Double Excitation Contribution : 20.0660 %
|
||
|
||
||T1||/||T2|| : 1.9959
|
||
|
||
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 | | 0.890320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.421883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.178812
|
||
|
||
Printed all double excitations greater than 0.089590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8352 %
|
||
|
||
Double Excitation Contribution : 80.1648 %
|
||
|
||
||T1||/||T2|| : 0.4974
|
||
|
||
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 | | -0.118403 |
|
||
| 5 2 | 1 1 | 15 | | 0.419428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.855820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.089073
|
||
|
||
Printed all double excitations greater than 0.179070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0564 %
|
||
|
||
Double Excitation Contribution : 6.9436 %
|
||
|
||
||T1||/||T2|| : 3.6608
|
||
|
||
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 | | 0.944814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.155991 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.061820 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.068809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.192931
|
||
|
||
Printed all double excitations greater than 0.052702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0904268671 2.4606402246
|
||
2 0.5093146689 13.8591571398
|
||
3 0.8644910481 23.5239980549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.153468998340259
|
||
@@ 6 2 -198.734581196556036
|
||
@@ 6 3 -198.379404817418049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 4.1180 %
|
||
|
||
||T1||/||T2|| : 4.7547
|
||
|
||
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 | | 0.972889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.187136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
|
||
Printed all double excitations greater than 0.041163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1364 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5790 % / 59.2845 %
|
||
|
||
||T1||/||T2|| : 0.8019
|
||
|
||
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 | | -0.209259 |
|
||
| 5 2 | 1 1 | 15 | | 0.569719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.737684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.125118
|
||
|
||
|
||
Printed all double excitations greater than 0.156030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3898 % / 1.7224 %
|
||
|
||
||T1||/||T2|| : 6.8077
|
||
|
||
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 | | 0.942553 |
|
||
| 5 2 | 2 1 | 16 | | 0.281779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.073218 |
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.033462 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.043072 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.047446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197877
|
||
|
||
|
||
Printed all double excitations greater than 0.029067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1036533243 2.8205504322
|
||
2 0.5901731577 16.0594285451
|
||
3 0.8944223348 24.3384697987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.140242541178850
|
||
@@ 7 2 -198.653722707759528
|
||
@@ 7 3 -198.349473530662493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.9340 %
|
||
|
||
Double Excitation Contribution : 20.0660 %
|
||
|
||
||T1||/||T2|| : 1.9959
|
||
|
||
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 | | 0.890320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.421883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.178812
|
||
|
||
Printed all double excitations greater than 0.089590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8352 %
|
||
|
||
Double Excitation Contribution : 80.1648 %
|
||
|
||
||T1||/||T2|| : 0.4974
|
||
|
||
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 | | -0.118403 |
|
||
| 5 3 | 1 1 | 18 | | 0.419428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.855820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.089073
|
||
|
||
Printed all double excitations greater than 0.179070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0564 %
|
||
|
||
Double Excitation Contribution : 6.9436 %
|
||
|
||
||T1||/||T2|| : 3.6608
|
||
|
||
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 | | 0.944814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.155991 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.061820 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.068809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.192931
|
||
|
||
Printed all double excitations greater than 0.052702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0904268671 2.4606402246
|
||
2 0.5093146689 13.8591571398
|
||
3 0.8644910481 23.5239980549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.153468998340259
|
||
@@ 7 2 -198.734581196556036
|
||
@@ 7 3 -198.379404817418049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 4.1180 %
|
||
|
||
||T1||/||T2|| : 4.7547
|
||
|
||
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 | | 0.972889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.187136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
|
||
Printed all double excitations greater than 0.041163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1364 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5790 % / 59.2845 %
|
||
|
||
||T1||/||T2|| : 0.8019
|
||
|
||
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 | | -0.209259 |
|
||
| 5 3 | 1 1 | 18 | | 0.569719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.737684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.125118
|
||
|
||
|
||
Printed all double excitations greater than 0.156030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3898 % / 1.7224 %
|
||
|
||
||T1||/||T2|| : 6.8077
|
||
|
||
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 | | 0.942553 |
|
||
| 5 3 | 2 1 | 19 | | 0.281779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.073218 |
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.033462 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.043072 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.047446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197877
|
||
|
||
|
||
Printed all double excitations greater than 0.029067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2650106678 7.2113071006
|
||
2 0.7402373958 20.1428841833
|
||
3 1.0001085980 27.2143393132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.978885197703733
|
||
@@ 8 2 -198.503658469691629
|
||
@@ 8 3 -198.243787267431514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0426 %
|
||
|
||
Double Excitation Contribution : 99.9574 %
|
||
|
||
||T1||/||T2|| : 0.0206
|
||
|
||
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 | | -0.011212 |
|
||
| 3 6 | 1 1 | 24 | | 0.011212 |
|
||
| 6 3 | 1 1 | 14 | | 0.007948 |
|
||
| 7 2 | 1 1 | 7 | | -0.007948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701445 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.004127
|
||
|
||
Printed all double excitations greater than 0.199957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2822 %
|
||
|
||
Double Excitation Contribution : 99.7178 %
|
||
|
||
||T1||/||T2|| : 0.0532
|
||
|
||
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 | | -0.031495 |
|
||
| 3 6 | 1 1 | 24 | | -0.031495 |
|
||
| 6 3 | 1 1 | 14 | | -0.019136 |
|
||
| 7 2 | 1 1 | 7 | | -0.019136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.676810 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.676810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.010624
|
||
|
||
Printed all double excitations greater than 0.199718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2598 %
|
||
|
||
Double Excitation Contribution : 5.7402 %
|
||
|
||
||T1||/||T2|| : 4.0523
|
||
|
||
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 | | 0.675055 |
|
||
| 3 6 | 1 1 | 24 | | -0.675051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.115094 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.115095 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.052483 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.052484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194175
|
||
|
||
Printed all double excitations greater than 0.047917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2665202929 7.2523860889
|
||
2 0.6544369831 17.8081361884
|
||
3 0.9733526195 26.4862721002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.977375572614534
|
||
@@ 8 2 -198.589458882376448
|
||
@@ 8 3 -198.270543246006838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0592 % / 99.7725 %
|
||
|
||
||T1||/||T2|| : 0.0411
|
||
|
||
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 | | -0.022232 |
|
||
| 3 6 | 1 1 | 24 | | -0.022232 |
|
||
| 6 3 | 1 1 | 14 | | 0.015765 |
|
||
| 7 2 | 1 1 | 7 | | 0.015765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700816 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.008206
|
||
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0946 % / 99.1552 %
|
||
|
||
||T1||/||T2|| : 0.0869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.049918 |
|
||
| 3 6 | 1 1 | 24 | | 0.049918 |
|
||
| 6 3 | 1 1 | 14 | | -0.032621 |
|
||
| 7 2 | 1 1 | 7 | | 0.032621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.674949 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.674949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.017322
|
||
|
||
|
||
Printed all double excitations greater than 0.199248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3240 % / 1.4255 %
|
||
|
||
||T1||/||T2|| : 7.4939
|
||
|
||
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 | | 0.678434 |
|
||
| 3 6 | 1 1 | 24 | | 0.678434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.056151 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.056151 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.030619 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (-) 3317 | 0.030698 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.030619 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (-) 6395 | 0.030698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198243
|
||
|
||
|
||
Printed all double excitations greater than 0.026454
|
||
|
||
|
||
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 : -199.2438958654788905
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2725990109481700
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2691506455136903
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2733714761616568
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2737866973697294
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2737051074380474
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2737715119458244
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2737425560157760
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2737456528367943
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2737485328304956
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2737473098909220
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2737488725347532
|
||
Iter. 12: Coupled cluster CC3 energy : -199.2737489677626570
|
||
Iter. 13: Coupled cluster CC3 energy : -199.2737492842834399
|
||
Iter. 14: Coupled cluster CC3 energy : -199.2737486862854439
|
||
Iter. 15: Coupled cluster CC3 energy : -199.2737488562010242
|
||
Iter. 16: Coupled cluster CC3 energy : -199.2737489727148272
|
||
Iter. 17: Coupled cluster CC3 energy : -199.2737490230560127
|
||
Iter. 18: Coupled cluster CC3 energy : -199.2737490207053952
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.273749020705
|
||
Final 2-norm of the CC vector function: 8.48675945D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6740565528
|
||
|
||
Total RSTAR energy: -199.2438958655
|
||
|
||
Total CC3 energy: -199.2737490207
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.624437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1245825370 3.3900632807
|
||
2 0.1285559398 3.4981850708
|
||
3 0.5055205286 13.7559133293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.149166483686912
|
||
@@ 1 2 -199.145193080888788
|
||
@@ 1 3 -198.768228492121352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0477 %
|
||
|
||
Double Excitation Contribution : 99.9523 %
|
||
|
||
||T1||/||T2|| : 0.0219
|
||
|
||
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 | | -0.009095 |
|
||
| 3 3 | 1 1 | 34 | | 0.009095 |
|
||
| 6 6 | 1 1 | 55 | | 0.010612 |
|
||
| 6 6 | 4 1 | 58 | | -0.004443 |
|
||
| 7 7 | 1 1 | 62 | | -0.010612 |
|
||
| 7 7 | 4 1 | 65 | | 0.004443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.564649 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.564649 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.406473 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.406473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.004370
|
||
|
||
Printed all double excitations greater than 0.199952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0638 %
|
||
|
||
Double Excitation Contribution : 99.9362 %
|
||
|
||
||T1||/||T2|| : 0.0253
|
||
|
||
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 | | 0.009305 |
|
||
| 3 3 | 1 1 | 34 | | 0.009305 |
|
||
| 5 5 | 1 1 | 41 | | 0.011646 |
|
||
| 6 6 | 1 1 | 55 | | -0.010836 |
|
||
| 7 7 | 1 1 | 62 | | -0.010836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.551725 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.551725 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.423403 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.423403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.005052
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.2451 %
|
||
|
||
Double Excitation Contribution : 92.7549 %
|
||
|
||
||T1||/||T2|| : 0.2795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.131251 |
|
||
| 1 1 | 3 2 | 16 | | -0.074603 |
|
||
| 5 5 | 1 1 | 41 | | -0.211498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.201389 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.201389 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.778922 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.292264 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.292264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.053833
|
||
|
||
Printed all double excitations greater than 0.192619
|
||
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= 0.505521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127837 3.478634
|
||
2 0.131726 3.584435
|
||
3 0.510039 13.878866
|
||
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= 0.510039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127717 3.475347
|
||
2 0.131609 3.581272
|
||
3 0.509874 13.874376
|
||
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= 0.509874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127721 3.475465
|
||
2 0.131614 3.581388
|
||
3 0.509879 13.874514
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.763869982468037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0486 %
|
||
|
||
Double Excitation Contribution : 99.9514 %
|
||
|
||
||T1||/||T2|| : 0.0220
|
||
|
||
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 | | -0.009203 |
|
||
| 3 3 | 1 1 | 34 | | 0.009203 |
|
||
| 6 6 | 1 1 | 55 | | 0.010707 |
|
||
| 6 6 | 4 1 | 58 | | -0.004442 |
|
||
| 7 7 | 1 1 | 62 | | -0.010707 |
|
||
| 7 7 | 4 1 | 65 | | 0.004442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.563751 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.563751 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.407631 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.407631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.004407
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0647 %
|
||
|
||
Double Excitation Contribution : 99.9353 %
|
||
|
||
||T1||/||T2|| : 0.0254
|
||
|
||
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 | | 0.009415 |
|
||
| 3 3 | 1 1 | 34 | | 0.009415 |
|
||
| 5 5 | 1 1 | 41 | | 0.011662 |
|
||
| 6 6 | 1 1 | 55 | | -0.010930 |
|
||
| 7 7 | 1 1 | 62 | | -0.010930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.551231 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.551231 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.423975 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.423975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.005086
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4353 %
|
||
|
||
Double Excitation Contribution : 92.5647 %
|
||
|
||
||T1||/||T2|| : 0.2834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.133724 |
|
||
| 1 1 | 3 2 | 16 | | -0.075718 |
|
||
| 5 5 | 1 1 | 41 | | -0.213833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.194901 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.194901 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.787407 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.283390 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.283390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.054535
|
||
|
||
Printed all double excitations greater than 0.192421
|
||
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= 0.131614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137037 3.728958
|
||
2 0.140716 3.829079
|
||
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= 0.140716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136829 3.723306
|
||
2 0.140513 3.823562
|
||
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= 0.140513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136834 3.723431
|
||
2 0.140518 3.823684
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -199.133231223787448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0508 %
|
||
|
||
Double Excitation Contribution : 99.9492 %
|
||
|
||
||T1||/||T2|| : 0.0225
|
||
|
||
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 | | -0.009489 |
|
||
| 3 3 | 1 1 | 34 | | 0.009489 |
|
||
| 6 6 | 1 1 | 55 | | 0.010967 |
|
||
| 7 7 | 1 1 | 62 | | -0.010967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561481 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.561481 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.410528 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.410528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.004506
|
||
|
||
Printed all double excitations greater than 0.199949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0670 %
|
||
|
||
Double Excitation Contribution : 99.9330 %
|
||
|
||
||T1||/||T2|| : 0.0259
|
||
|
||
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 | | 0.009705 |
|
||
| 3 3 | 1 1 | 34 | | 0.009705 |
|
||
| 5 5 | 1 1 | 41 | | 0.011741 |
|
||
| 6 6 | 1 1 | 55 | | -0.011168 |
|
||
| 7 7 | 1 1 | 62 | | -0.011168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.549956 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.549956 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.425442 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.425442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.005177
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136917 3.725689
|
||
|
||
Converged root to diff. -0.000083 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.136832454626955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0508 %
|
||
|
||
Double Excitation Contribution : 99.9492 %
|
||
|
||
||T1||/||T2|| : 0.0225
|
||
|
||
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 | | -0.009489 |
|
||
| 3 3 | 1 1 | 34 | | 0.009489 |
|
||
| 6 6 | 1 1 | 55 | | 0.010967 |
|
||
| 7 7 | 1 1 | 62 | | -0.010967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561481 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.561481 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.410528 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.410528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.004506
|
||
|
||
Printed all double excitations greater than 0.199949
|
||
|
||
--------------------------
|
||
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= 1.006938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8110007451 22.0684528681
|
||
2 0.9593250276 26.1045619074
|
||
3 0.9776370917 26.6028585190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.462748275654548
|
||
@@ 1 2 -198.314423993137154
|
||
@@ 1 3 -198.296111929048919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 4.3189 %
|
||
|
||
||T1||/||T2|| : 4.6003
|
||
|
||
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 | | 0.959061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.195436
|
||
|
||
|
||
Printed all double excitations greater than 0.042484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4718 % / 3.2371 %
|
||
|
||
||T1||/||T2|| : 5.0953
|
||
|
||
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 | | 0.594956 |
|
||
| 3 3 | 1 1 | 34 | | 0.594956 |
|
||
| 6 6 | 1 1 | 55 | | 0.310934 |
|
||
| 7 7 | 1 1 | 62 | | 0.310934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.085376 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.085376 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059328 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059328 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044431 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.196256
|
||
|
||
|
||
Printed all double excitations greater than 0.038517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5298 %
|
||
|
||
Double Excitation Contribution (+/-): 32.5137 % / 61.9565 %
|
||
|
||
||T1||/||T2|| : 0.2419
|
||
|
||
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 | | -0.223355 |
|
||
| 5 5 | 1 1 | 41 | | 0.064636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.396778 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.351063 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.396780 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.351064 |
|
||
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.386506 |
|
||
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.386508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.047031
|
||
|
||
|
||
Printed all double excitations greater than 0.194392
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.977637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811171 22.073074
|
||
2 0.959400 26.106599
|
||
3 0.978658 26.630643
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.978658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811169 22.073030
|
||
2 0.959401 26.106633
|
||
3 0.978624 26.629716
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.295124922088092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 4.3059 %
|
||
|
||
||T1||/||T2|| : 4.6075
|
||
|
||
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 | | 0.959092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.195450
|
||
|
||
|
||
Printed all double excitations greater than 0.042420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4703 % / 3.2086 %
|
||
|
||
||T1||/||T2|| : 5.1168
|
||
|
||
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 | | 0.595113 |
|
||
| 3 3 | 1 1 | 34 | | 0.595113 |
|
||
| 6 6 | 1 1 | 55 | | 0.311030 |
|
||
| 7 7 | 1 1 | 62 | | 0.311030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.084915 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.084915 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059151 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059151 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044261 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.196287
|
||
|
||
|
||
Printed all double excitations greater than 0.038361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7885 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3384 % / 61.8731 %
|
||
|
||
||T1||/||T2|| : 0.2479
|
||
|
||
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 | | -0.229369 |
|
||
| 5 5 | 1 1 | 41 | | 0.063208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.395680 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.350689 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.395682 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.350691 |
|
||
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.386484 |
|
||
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.386485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.048119
|
||
|
||
|
||
Printed all double excitations greater than 0.194125
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.959401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.811273 22.075852
|
||
2 0.959448 26.107896
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.314301470150667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1925 % / 4.2980 %
|
||
|
||
||T1||/||T2|| : 4.6118
|
||
|
||
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 | | 0.959118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.195458
|
||
|
||
|
||
Printed all double excitations greater than 0.042382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4679 % / 3.1890 %
|
||
|
||
||T1||/||T2|| : 5.1328
|
||
|
||
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 | | 0.595228 |
|
||
| 3 3 | 1 1 | 34 | | 0.595228 |
|
||
| 6 6 | 1 1 | 55 | | 0.311054 |
|
||
| 7 7 | 1 1 | 62 | | 0.311054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.084565 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.084565 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059089 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059089 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044106 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.196309
|
||
|
||
|
||
Printed all double excitations greater than 0.038246
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.811273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.812087 22.098010
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.812087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.812086 22.097979
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.461663216771257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1903 % / 4.2348 %
|
||
|
||
||T1||/||T2|| : 4.6474
|
||
|
||
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 | | 0.959276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.160994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.195525
|
||
|
||
|
||
Printed all double excitations greater than 0.042072
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0541971365 1.4747791056
|
||
2 0.4960356188 13.4978158054
|
||
3 0.9328138501 25.3831560719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.219551884160069
|
||
@@ 2 2 -198.777713401892242
|
||
@@ 2 3 -198.340935170589148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.0366 %
|
||
|
||
Double Excitation Contribution : 22.9634 %
|
||
|
||
||T1||/||T2|| : 1.8316
|
||
|
||
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 | | 0.873854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.453660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.175541
|
||
|
||
Printed all double excitations greater than 0.095840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9886 %
|
||
|
||
Double Excitation Contribution : 81.0114 %
|
||
|
||
||T1||/||T2|| : 0.4841
|
||
|
||
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 | | -0.092643 |
|
||
| 5 6 | 1 1 | 38 | | 0.419527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.867394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.087152
|
||
|
||
Printed all double excitations greater than 0.180013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1159 %
|
||
|
||
Double Excitation Contribution : 29.8841 %
|
||
|
||
||T1||/||T2|| : 1.5318
|
||
|
||
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 | | 0.793253 |
|
||
| 5 6 | 2 1 | 39 | | 0.256439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.326031 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.147644 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.273539 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.228287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.167470
|
||
|
||
Printed all double excitations greater than 0.109333
|
||
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= 0.932814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054276 1.476915
|
||
2 0.496474 13.509733
|
||
3 0.932907 25.385679
|
||
|
||
Converged root to diff. -0.000093 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.340842450042686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.0662 %
|
||
|
||
Double Excitation Contribution : 22.9338 %
|
||
|
||
||T1||/||T2|| : 1.8331
|
||
|
||
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 | | 0.874023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.453341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.175575
|
||
|
||
Printed all double excitations greater than 0.095778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9761 %
|
||
|
||
Double Excitation Contribution : 81.0239 %
|
||
|
||
||T1||/||T2|| : 0.4839
|
||
|
||
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 | | -0.092723 |
|
||
| 5 6 | 1 1 | 38 | | 0.419350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.867416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.087123
|
||
|
||
Printed all double excitations greater than 0.180027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.4261 %
|
||
|
||
Double Excitation Contribution : 29.5739 %
|
||
|
||
||T1||/||T2|| : 1.5432
|
||
|
||
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 | | 0.794729 |
|
||
| 5 6 | 2 1 | 39 | | 0.257996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.323318 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.147550 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.271411 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.227987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.167841
|
||
|
||
Printed all double excitations greater than 0.108764
|
||
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= 0.496474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057065 1.552821
|
||
2 0.511269 13.912347
|
||
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= 0.511269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056978 1.550449
|
||
2 0.510832 13.900445
|
||
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= 0.510832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056980 1.550517
|
||
2 0.510845 13.900807
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.762903741422008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0172 %
|
||
|
||
Double Excitation Contribution : 21.9828 %
|
||
|
||
||T1||/||T2|| : 1.8839
|
||
|
||
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 | | 0.879429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.443012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.176655
|
||
|
||
Printed all double excitations greater than 0.093772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5425 %
|
||
|
||
Double Excitation Contribution : 81.4575 %
|
||
|
||
||T1||/||T2|| : 0.4771
|
||
|
||
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 | | -0.095309 |
|
||
| 5 6 | 1 1 | 38 | | 0.413151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.868384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.086122
|
||
|
||
Printed all double excitations greater than 0.180508
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.056980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059408 1.616570
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.059408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059396 1.616254
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.214352791904133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7806 %
|
||
|
||
Double Excitation Contribution : 21.2194 %
|
||
|
||
||T1||/||T2|| : 1.9268
|
||
|
||
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 | | 0.883744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.434540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.177517
|
||
|
||
Printed all double excitations greater than 0.092129
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.896662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0340297302 0.9259960627
|
||
2 0.4168633423 11.3434285704
|
||
3 0.8863360134 24.1184297988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.239719290516774
|
||
@@ 2 2 -198.856885678405405
|
||
@@ 2 3 -198.387413007341820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1360 % / 4.8443 %
|
||
|
||
||T1||/||T2|| : 4.3680
|
||
|
||
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 | | 0.968776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.202458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.194956
|
||
|
||
|
||
Printed all double excitations greater than 0.044633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.3043 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0197 % / 61.6760 %
|
||
|
||
||T1||/||T2|| : 0.7550
|
||
|
||
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 | | -0.158428 |
|
||
| 5 6 | 1 1 | 38 | | 0.568541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.761286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.120506
|
||
|
||
|
||
Printed all double excitations greater than 0.159619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3355 % / 5.2320 %
|
||
|
||
||T1||/||T2|| : 4.1184
|
||
|
||
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 | | -0.805471 |
|
||
| 5 6 | 2 1 | 39 | | -0.534523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.076372 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.135843 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.081337 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | 0.057075 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.079982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.194353
|
||
|
||
|
||
Printed all double excitations greater than 0.047191
|
||
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= 0.886336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034082 0.927419
|
||
2 0.417290 11.355027
|
||
3 0.886387 24.119811
|
||
|
||
Converged root to diff. -0.000051 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.387362253466392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1360 % / 4.8371 %
|
||
|
||
||T1||/||T2|| : 4.3713
|
||
|
||
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 | | 0.968813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.202289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.194964
|
||
|
||
|
||
Printed all double excitations greater than 0.044601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2925 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0208 % / 61.6866 %
|
||
|
||
||T1||/||T2|| : 0.7548
|
||
|
||
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 | | -0.158588 |
|
||
| 5 6 | 1 1 | 38 | | 0.568374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.761313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.120487
|
||
|
||
|
||
Printed all double excitations greater than 0.159634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3350 % / 5.2130 %
|
||
|
||
||T1||/||T2|| : 4.1261
|
||
|
||
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 | | -0.805583 |
|
||
| 5 6 | 2 1 | 39 | | -0.534532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.076130 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.135511 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.081197 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | 0.056969 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.079877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.194373
|
||
|
||
|
||
Printed all double excitations greater than 0.047108
|
||
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= 0.417290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036237 0.986064
|
||
2 0.433838 11.805332
|
||
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= 0.433838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036170 0.984231
|
||
2 0.433332 11.791562
|
||
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= 0.433332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036171 0.984265
|
||
2 0.433347 11.791965
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.840402253300994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 4.5765 %
|
||
|
||
||T1||/||T2|| : 4.4966
|
||
|
||
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 | | 0.970165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.196113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.195230
|
||
|
||
|
||
Printed all double excitations greater than 0.043417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7828 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0509 % / 62.1664 %
|
||
|
||
||T1||/||T2|| : 0.7465
|
||
|
||
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 | | -0.164481 |
|
||
| 5 6 | 1 1 | 38 | | 0.561292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.762896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.119637
|
||
|
||
|
||
Printed all double excitations greater than 0.160271
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.036171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037734 1.026805
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.037734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037734 1.026784
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.236015395364149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1362 % / 4.4093 %
|
||
|
||
||T1||/||T2|| : 4.5825
|
||
|
||
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 | | 0.971031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.192046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.195402
|
||
|
||
|
||
Printed all double excitations greater than 0.042640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0541971365 1.4747791056
|
||
2 0.4960356188 13.4978158054
|
||
3 0.9328138501 25.3831560719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.219551884160097
|
||
@@ 3 2 -198.777713401892242
|
||
@@ 3 3 -198.340935170589148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.0366 %
|
||
|
||
Double Excitation Contribution : 22.9634 %
|
||
|
||
||T1||/||T2|| : 1.8316
|
||
|
||
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 | | 0.873854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.453660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.175541
|
||
|
||
Printed all double excitations greater than 0.095840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9886 %
|
||
|
||
Double Excitation Contribution : 81.0114 %
|
||
|
||
||T1||/||T2|| : 0.4841
|
||
|
||
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 | | -0.092643 |
|
||
| 5 7 | 1 1 | 41 | | 0.419527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.867394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.087152
|
||
|
||
Printed all double excitations greater than 0.180013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1159 %
|
||
|
||
Double Excitation Contribution : 29.8841 %
|
||
|
||
||T1||/||T2|| : 1.5318
|
||
|
||
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 | | 0.793253 |
|
||
| 5 7 | 2 1 | 42 | | 0.256439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.326031 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.147644 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.273539 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.228287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.167470
|
||
|
||
Printed all double excitations greater than 0.109333
|
||
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= 0.932814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054276 1.476915
|
||
2 0.496474 13.509733
|
||
3 0.932907 25.385679
|
||
|
||
Converged root to diff. -0.000093 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.340842450042686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.0662 %
|
||
|
||
Double Excitation Contribution : 22.9338 %
|
||
|
||
||T1||/||T2|| : 1.8331
|
||
|
||
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 | | 0.874023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.453341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.175575
|
||
|
||
Printed all double excitations greater than 0.095778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.9761 %
|
||
|
||
Double Excitation Contribution : 81.0239 %
|
||
|
||
||T1||/||T2|| : 0.4839
|
||
|
||
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 | | -0.092723 |
|
||
| 5 7 | 1 1 | 41 | | 0.419350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.867416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.087123
|
||
|
||
Printed all double excitations greater than 0.180027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.4261 %
|
||
|
||
Double Excitation Contribution : 29.5739 %
|
||
|
||
||T1||/||T2|| : 1.5432
|
||
|
||
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 | | 0.794729 |
|
||
| 5 7 | 2 1 | 42 | | 0.257996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.323318 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.147550 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.271411 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.227987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.167841
|
||
|
||
Printed all double excitations greater than 0.108764
|
||
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= 0.496474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.057065 1.552821
|
||
2 0.511269 13.912347
|
||
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= 0.511269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056978 1.550449
|
||
2 0.510832 13.900445
|
||
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= 0.510832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056980 1.550517
|
||
2 0.510845 13.900807
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.762903741422008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0172 %
|
||
|
||
Double Excitation Contribution : 21.9828 %
|
||
|
||
||T1||/||T2|| : 1.8839
|
||
|
||
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 | | 0.879429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.443012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.176655
|
||
|
||
Printed all double excitations greater than 0.093772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5425 %
|
||
|
||
Double Excitation Contribution : 81.4575 %
|
||
|
||
||T1||/||T2|| : 0.4771
|
||
|
||
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 | | -0.095309 |
|
||
| 5 7 | 1 1 | 41 | | 0.413151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.868384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.086122
|
||
|
||
Printed all double excitations greater than 0.180508
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.056980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059408 1.616570
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.059408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059396 1.616254
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.214352791904133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7806 %
|
||
|
||
Double Excitation Contribution : 21.2194 %
|
||
|
||
||T1||/||T2|| : 1.9268
|
||
|
||
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 | | 0.883744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.434540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.177517
|
||
|
||
Printed all double excitations greater than 0.092129
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.896662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0340297302 0.9259960627
|
||
2 0.4168633423 11.3434285704
|
||
3 0.8863360134 24.1184297988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.239719290516774
|
||
@@ 3 2 -198.856885678405405
|
||
@@ 3 3 -198.387413007341820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1360 % / 4.8443 %
|
||
|
||
||T1||/||T2|| : 4.3680
|
||
|
||
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 | | 0.968776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.202458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.194956
|
||
|
||
|
||
Printed all double excitations greater than 0.044633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.3043 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0197 % / 61.6760 %
|
||
|
||
||T1||/||T2|| : 0.7550
|
||
|
||
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 | | -0.158428 |
|
||
| 5 7 | 1 1 | 41 | | 0.568541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.761286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.120506
|
||
|
||
|
||
Printed all double excitations greater than 0.159619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3355 % / 5.2320 %
|
||
|
||
||T1||/||T2|| : 4.1184
|
||
|
||
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 | | -0.805471 |
|
||
| 5 7 | 2 1 | 42 | | -0.534523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.076372 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.135843 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.081337 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | 0.057075 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.079982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.194353
|
||
|
||
|
||
Printed all double excitations greater than 0.047191
|
||
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= 0.886336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034082 0.927419
|
||
2 0.417290 11.355027
|
||
3 0.886387 24.119811
|
||
|
||
Converged root to diff. -0.000051 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.387362253466392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1360 % / 4.8371 %
|
||
|
||
||T1||/||T2|| : 4.3713
|
||
|
||
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 | | 0.968813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.202289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.194964
|
||
|
||
|
||
Printed all double excitations greater than 0.044601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2925 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0208 % / 61.6866 %
|
||
|
||
||T1||/||T2|| : 0.7548
|
||
|
||
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 | | -0.158588 |
|
||
| 5 7 | 1 1 | 41 | | 0.568374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.761313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.120487
|
||
|
||
|
||
Printed all double excitations greater than 0.159634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3350 % / 5.2130 %
|
||
|
||
||T1||/||T2|| : 4.1261
|
||
|
||
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 | | -0.805583 |
|
||
| 5 7 | 2 1 | 42 | | -0.534532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.076130 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.135511 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.081197 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | 0.056969 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.079877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.194373
|
||
|
||
|
||
Printed all double excitations greater than 0.047108
|
||
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= 0.417290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036237 0.986064
|
||
2 0.433838 11.805332
|
||
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= 0.433838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036170 0.984231
|
||
2 0.433332 11.791562
|
||
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= 0.433332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036171 0.984265
|
||
2 0.433347 11.791965
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.840402253300994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 4.5765 %
|
||
|
||
||T1||/||T2|| : 4.4966
|
||
|
||
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 | | 0.970165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.196113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.195230
|
||
|
||
|
||
Printed all double excitations greater than 0.043417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7828 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0509 % / 62.1664 %
|
||
|
||
||T1||/||T2|| : 0.7465
|
||
|
||
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 | | -0.164481 |
|
||
| 5 7 | 1 1 | 41 | | 0.561292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.762896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.119637
|
||
|
||
|
||
Printed all double excitations greater than 0.160271
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.036171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037734 1.026805
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.037734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037734 1.026784
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.236015395364149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1362 % / 4.4093 %
|
||
|
||
||T1||/||T2|| : 4.5825
|
||
|
||
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 | | 0.971031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.192046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.195402
|
||
|
||
|
||
Printed all double excitations greater than 0.042640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.045684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1113857874 3.0309614568
|
||
2 0.4790498433 13.0356093427
|
||
3 0.9861746942 26.8351785026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.162363233293661
|
||
@@ 4 2 -198.794699177370035
|
||
@@ 4 3 -198.287574326485725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0225 %
|
||
|
||
Double Excitation Contribution : 99.9775 %
|
||
|
||
||T1||/||T2|| : 0.0150
|
||
|
||
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 | | -0.006141 |
|
||
| 3 2 | 1 1 | 7 | | -0.006141 |
|
||
| 6 7 | 1 1 | 31 | | 0.007249 |
|
||
| 6 7 | 4 1 | 34 | | -0.003175 |
|
||
| 7 6 | 1 1 | 24 | | 0.007249 |
|
||
| 7 6 | 4 1 | 27 | | -0.003175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.810920 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.570742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.002997
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0428 %
|
||
|
||
Double Excitation Contribution : 99.9572 %
|
||
|
||
||T1||/||T2|| : 0.0207
|
||
|
||
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 | | -0.011359 |
|
||
| 3 2 | 1 1 | 7 | | -0.011359 |
|
||
| 6 7 | 1 1 | 31 | | -0.007152 |
|
||
| 7 6 | 1 1 | 24 | | -0.007152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.564505 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.803197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.004138
|
||
|
||
Printed all double excitations greater than 0.199957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1745 %
|
||
|
||
Double Excitation Contribution : 99.8255 %
|
||
|
||
||T1||/||T2|| : 0.0418
|
||
|
||
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 | | -0.027577 |
|
||
| 3 2 | 1 1 | 7 | | 0.027577 |
|
||
| 6 7 | 1 1 | 31 | | -0.009534 |
|
||
| 7 6 | 1 1 | 24 | | 0.009534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.476954 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.476954 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.500308 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.500309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.008355
|
||
|
||
Printed all double excitations greater than 0.199825
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.986175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113434 3.086701
|
||
2 0.484991 13.197264
|
||
3 0.988243 26.891459
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.988243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113364 3.084796
|
||
2 0.484790 13.191798
|
||
3 0.988172 26.889534
|
||
|
||
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.285576788489351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0227 %
|
||
|
||
Double Excitation Contribution : 99.9773 %
|
||
|
||
||T1||/||T2|| : 0.0151
|
||
|
||
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 | | -0.006189 |
|
||
| 3 2 | 1 1 | 7 | | -0.006189 |
|
||
| 6 7 | 1 1 | 31 | | 0.007299 |
|
||
| 6 7 | 4 1 | 34 | | -0.003173 |
|
||
| 7 6 | 1 1 | 24 | | 0.007299 |
|
||
| 7 6 | 4 1 | 27 | | -0.003173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.809854 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.572208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.003014
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0449 %
|
||
|
||
Double Excitation Contribution : 99.9551 %
|
||
|
||
||T1||/||T2|| : 0.0212
|
||
|
||
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 | | -0.011653 |
|
||
| 3 2 | 1 1 | 7 | | -0.011653 |
|
||
| 6 7 | 1 1 | 31 | | -0.007375 |
|
||
| 7 6 | 1 1 | 24 | | -0.007375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.565593 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.801805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.004236
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1900 %
|
||
|
||
Double Excitation Contribution : 99.8100 %
|
||
|
||
||T1||/||T2|| : 0.0436
|
||
|
||
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 | | -0.028795 |
|
||
| 3 2 | 1 1 | 7 | | 0.028795 |
|
||
| 6 7 | 1 1 | 31 | | -0.009982 |
|
||
| 7 6 | 1 1 | 24 | | 0.009982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.477330 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.477330 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.499795 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.499795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.008718
|
||
|
||
Printed all double excitations greater than 0.199810
|
||
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= 0.484790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128386 3.493567
|
||
2 0.524850 14.281893
|
||
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= 0.524850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127320 3.464546
|
||
2 0.522193 14.209592
|
||
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= 0.522193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127391 3.466488
|
||
2 0.522372 14.214453
|
||
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= 0.522372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127386 3.466357
|
||
2 0.522359 14.214124
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.751389549463113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0246 %
|
||
|
||
Double Excitation Contribution : 99.9754 %
|
||
|
||
||T1||/||T2|| : 0.0157
|
||
|
||
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 | | -0.006551 |
|
||
| 3 2 | 1 1 | 7 | | -0.006551 |
|
||
| 6 7 | 1 1 | 31 | | 0.007622 |
|
||
| 6 7 | 4 1 | 34 | | -0.003165 |
|
||
| 7 6 | 1 1 | 24 | | 0.007622 |
|
||
| 7 6 | 4 1 | 27 | | -0.003165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.803551 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.580722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.003138
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0596 %
|
||
|
||
Double Excitation Contribution : 99.9404 %
|
||
|
||
||T1||/||T2|| : 0.0244
|
||
|
||
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 | | -0.013563 |
|
||
| 3 2 | 1 1 | 7 | | -0.013563 |
|
||
| 6 7 | 1 1 | 31 | | -0.008821 |
|
||
| 7 6 | 1 1 | 24 | | -0.008821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.571574 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.793328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.004882
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.127386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137132 3.731563
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136910 3.725524
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136916 3.725662
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.136833453473969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0258 %
|
||
|
||
Double Excitation Contribution : 99.9742 %
|
||
|
||
||T1||/||T2|| : 0.0161
|
||
|
||
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 | | -0.006763 |
|
||
| 3 2 | 1 1 | 7 | | -0.006763 |
|
||
| 6 7 | 1 1 | 31 | | 0.007816 |
|
||
| 7 6 | 1 1 | 24 | | 0.007816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.800221 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.585135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.003212
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.013357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1059393806 2.8827571898
|
||
2 0.3936851686 10.7127183818
|
||
3 0.9758128792 26.5532191721
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.167809640056760
|
||
@@ 4 2 -198.880063852060232
|
||
@@ 4 3 -198.297936141537775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0631 % / 99.8501 %
|
||
|
||
||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 | | 0.011212 |
|
||
| 3 2 | 1 1 | 7 | | -0.011212 |
|
||
| 6 7 | 1 1 | 31 | | -0.014801 |
|
||
| 6 7 | 4 1 | 34 | | 0.006596 |
|
||
| 7 6 | 1 1 | 24 | | 0.014801 |
|
||
| 7 6 | 4 1 | 27 | | -0.006596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.846268 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.515263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.005892
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0823 % / 99.7816 %
|
||
|
||
||T1||/||T2|| : 0.0369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.020880 |
|
||
| 3 2 | 1 1 | 7 | | -0.020880 |
|
||
| 6 7 | 1 1 | 31 | | 0.010954 |
|
||
| 7 6 | 1 1 | 24 | | -0.010954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.508719 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.839498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.007378
|
||
|
||
|
||
Printed all double excitations greater than 0.199864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 34.6202 % / 65.3160 %
|
||
|
||
||T1||/||T2|| : 0.0253
|
||
|
||
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 | | -0.015246 |
|
||
| 2 3 | 2 1 | 15 | | 0.007165 |
|
||
| 3 2 | 1 1 | 7 | | -0.015232 |
|
||
| 3 2 | 2 1 | 8 | | 0.007164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.409471 |
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.361845 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.409472 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.361911 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.393201 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.393130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.005052
|
||
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107320 2.920334
|
||
2 0.397485 10.816125
|
||
3 0.977141 26.589346
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.977141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107272 2.919021
|
||
2 0.397353 10.812512
|
||
3 0.977094 26.588083
|
||
|
||
Converged root to diff. 0.000046 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.296654937588158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0630 % / 99.8496 %
|
||
|
||
||T1||/||T2|| : 0.0296
|
||
|
||
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 | | 0.011276 |
|
||
| 3 2 | 1 1 | 7 | | -0.011276 |
|
||
| 6 7 | 1 1 | 31 | | -0.014870 |
|
||
| 6 7 | 4 1 | 34 | | 0.006589 |
|
||
| 7 6 | 1 1 | 24 | | 0.014870 |
|
||
| 7 6 | 4 1 | 27 | | -0.006589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.845069 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.517188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.005915
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0824 % / 99.7775 %
|
||
|
||
||T1||/||T2|| : 0.0375
|
||
|
||
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 | | 0.021203 |
|
||
| 3 2 | 1 1 | 7 | | -0.021203 |
|
||
| 6 7 | 1 1 | 31 | | 0.011221 |
|
||
| 7 6 | 1 1 | 24 | | -0.011221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.510394 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.838078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.007486
|
||
|
||
|
||
Printed all double excitations greater than 0.199860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0662 %
|
||
|
||
Double Excitation Contribution (+/-): 34.5371 % / 65.3967 %
|
||
|
||
||T1||/||T2|| : 0.0257
|
||
|
||
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 | | -0.015623 |
|
||
| 2 3 | 2 1 | 15 | | 0.007166 |
|
||
| 3 2 | 1 1 | 7 | | -0.015616 |
|
||
| 3 2 | 2 1 | 8 | | 0.007164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.408952 |
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.362399 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.408949 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.362504 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.393382 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.393269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.005145
|
||
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
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= 0.397353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125239 3.407939
|
||
2 0.443405 12.065657
|
||
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= 0.443405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124000 3.374224
|
||
2 0.440426 11.984590
|
||
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= 0.440426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124081 3.376423
|
||
2 0.440621 11.989907
|
||
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= 0.440621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124076 3.376279
|
||
2 0.440608 11.989557
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.833140906757507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0614 % / 99.8427 %
|
||
|
||
||T1||/||T2|| : 0.0310
|
||
|
||
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 | | 0.012074 |
|
||
| 3 2 | 1 1 | 7 | | -0.012074 |
|
||
| 6 7 | 1 1 | 31 | | -0.015623 |
|
||
| 6 7 | 4 1 | 34 | | 0.006536 |
|
||
| 7 6 | 1 1 | 24 | | 0.015623 |
|
||
| 7 6 | 4 1 | 27 | | -0.006536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.832574 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.536642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.006192
|
||
|
||
|
||
Printed all double excitations greater than 0.199904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0830 % / 99.7253 %
|
||
|
||
||T1||/||T2|| : 0.0438
|
||
|
||
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 | | 0.024918 |
|
||
| 3 2 | 1 1 | 7 | | -0.024918 |
|
||
| 6 7 | 1 1 | 31 | | 0.014276 |
|
||
| 7 6 | 1 1 | 24 | | -0.014276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.526914 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.822969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.008756
|
||
|
||
|
||
Printed all double excitations greater than 0.199808
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132088 3.594309
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.132088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131899 3.589144
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131903 3.589266
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.141845920648279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0608 % / 99.8397 %
|
||
|
||
||T1||/||T2|| : 0.0316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.012403 |
|
||
| 3 2 | 1 1 | 7 | | -0.012403 |
|
||
| 6 7 | 1 1 | 31 | | -0.015937 |
|
||
| 6 7 | 4 1 | 34 | | 0.006520 |
|
||
| 7 6 | 1 1 | 24 | | 0.015937 |
|
||
| 7 6 | 4 1 | 27 | | -0.006520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.828047 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.543440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.006308
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.939188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4209280832 11.4540357976
|
||
2 0.5626291985 15.3099192880
|
||
3 0.8999926991 24.4900471204
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.852820937471506
|
||
@@ 5 2 -198.711119822211685
|
||
@@ 5 3 -198.373756321639945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6363 %
|
||
|
||
Double Excitation Contribution : 15.3637 %
|
||
|
||
||T1||/||T2|| : 2.3471
|
||
|
||
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 | | 0.890898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.078706 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.086482 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.238836 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.238836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.183996
|
||
|
||
Printed all double excitations greater than 0.078393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1468 %
|
||
|
||
Double Excitation Contribution : 87.8532 %
|
||
|
||
||T1||/||T2|| : 0.3718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.114631 |
|
||
| 5 1 | 1 2 | 15 | | 0.321429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.635154 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.635154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.069705
|
||
|
||
Printed all double excitations greater than 0.187460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.6327 %
|
||
|
||
Double Excitation Contribution : 40.3673 %
|
||
|
||
||T1||/||T2|| : 1.2154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.750680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.564501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.154444
|
||
|
||
Printed all double excitations greater than 0.127071
|
||
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= 0.899993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422356 11.492884
|
||
2 0.565635 15.391718
|
||
3 0.900547 24.505134
|
||
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= 0.900547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422337 11.492387
|
||
2 0.565593 15.390577
|
||
3 0.900540 24.504929
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.373209420690984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8741 %
|
||
|
||
Double Excitation Contribution : 15.1259 %
|
||
|
||
||T1||/||T2|| : 2.3688
|
||
|
||
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 | | 0.891793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.079395 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.087178 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.236011 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.236011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.184254
|
||
|
||
Printed all double excitations greater than 0.077784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8362 %
|
||
|
||
Double Excitation Contribution : 88.1638 %
|
||
|
||
||T1||/||T2|| : 0.3664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.115390 |
|
||
| 5 1 | 1 2 | 15 | | 0.316433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.636167 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.636167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.068808
|
||
|
||
Printed all double excitations greater than 0.187791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.7535 %
|
||
|
||
Double Excitation Contribution : 40.2465 %
|
||
|
||
||T1||/||T2|| : 1.2185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.751155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.563524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9390
|
||
|
||
Printed all single excitations greater than 0.154601
|
||
|
||
Printed all double excitations greater than 0.126880
|
||
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= 0.565593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432348 11.764783
|
||
2 0.587833 15.995755
|
||
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= 0.587833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431784 11.749433
|
||
2 0.586522 15.960063
|
||
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= 0.586522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431815 11.750273
|
||
2 0.586600 15.962192
|
||
|
||
Converged root to diff. -0.000078 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.687149256179964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3667 %
|
||
|
||
Double Excitation Contribution : 13.6333 %
|
||
|
||
||T1||/||T2|| : 2.5169
|
||
|
||
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 | | 0.897135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.083894 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.091691 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.217321 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.217321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.185867
|
||
|
||
Printed all double excitations greater than 0.073847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9374 %
|
||
|
||
Double Excitation Contribution : 90.0626 %
|
||
|
||
||T1||/||T2|| : 0.3322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.120968 |
|
||
| 5 1 | 1 2 | 15 | | 0.283644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.642130 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.642131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.063047
|
||
|
||
Printed all double excitations greater than 0.189803
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435513 11.850899
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435430 11.848648
|
||
|
||
Converged root to diff. 0.000083 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.838319215523995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8936 %
|
||
|
||
Double Excitation Contribution : 13.1064 %
|
||
|
||
||T1||/||T2|| : 2.5749
|
||
|
||
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 | | 0.898870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.085601 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.093344 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.210261 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.210261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.186433
|
||
|
||
Printed all double excitations greater than 0.072406
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.897385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0780892892 2.1249176509
|
||
2 0.1267354254 3.4486463538
|
||
3 0.1280561475 3.4845850294
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.195659731511455
|
||
@@ 5 2 -199.147013595297636
|
||
@@ 5 3 -199.145692873229933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1059 % / 0.4653 %
|
||
|
||
||T1||/||T2|| : 13.1942
|
||
|
||
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 | | 0.989914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.018972 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.018972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.199428
|
||
|
||
|
||
Printed all double excitations greater than 0.015115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0614 % / 99.8405 %
|
||
|
||
||T1||/||T2|| : 0.0313
|
||
|
||
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 | | -0.015871 |
|
||
| 3 7 | 1 1 | 63 | | 0.015872 |
|
||
| 6 2 | 1 1 | 29 | | 0.012184 |
|
||
| 7 3 | 1 1 | 36 | | -0.012181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700874 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.006264
|
||
|
||
|
||
Printed all double excitations greater than 0.199902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0617 % / 98.8281 %
|
||
|
||
||T1||/||T2|| : 0.1060
|
||
|
||
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 | | 0.099892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697294 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.021073
|
||
|
||
|
||
Printed all double excitations greater than 0.198887
|
||
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= 0.128056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079056 2.151218
|
||
2 0.146537 3.987482
|
||
3 0.147771 4.021046
|
||
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= 0.147771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079040 2.150778
|
||
2 0.146104 3.975680
|
||
3 0.147339 4.009287
|
||
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= 0.147339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079040 2.150788
|
||
2 0.146113 3.975939
|
||
3 0.147348 4.009545
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -199.126400961583585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 0.4262 %
|
||
|
||
||T1||/||T2|| : 13.6863
|
||
|
||
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 | | 0.990060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003430 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009240 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007621 |
|
||
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013743 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006234 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003261 |
|
||
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004683 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008172 |
|
||
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003475 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012460 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008940 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003110 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003110 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007332 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003563 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005314 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005314 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007318 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004606 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003635 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003635 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011515 |
|
||
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 |
|
||
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012368 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 |
|
||
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 |
|
||
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 |
|
||
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 |
|
||
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008172 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003936 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003488 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003442 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003961 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004237 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005299 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003314 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003896 |
|
||
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003961 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003664 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004237 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005299 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003314 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003896 |
|
||
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007675 |
|
||
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003914 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007675 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006143 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005034 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003248 |
|
||
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006143 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005034 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003248 |
|
||
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 |
|
||
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 |
|
||
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003639 |
|
||
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006408 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008325 |
|
||
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003633 |
|
||
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004584 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003799 |
|
||
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003628 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004372 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007495 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006408 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008325 |
|
||
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003633 |
|
||
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004584 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003799 |
|
||
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003628 |
|
||
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004372 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007495 |
|
||
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 |
|
||
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007908 |
|
||
| 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004548 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003965 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008698 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004061 |
|
||
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013666 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003498 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003068 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003774 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003422 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 |
|
||
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 |
|
||
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007908 |
|
||
| 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004548 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003965 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008698 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004061 |
|
||
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013666 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003498 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003068 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003774 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199468
|
||
|
||
|
||
Printed all double excitations greater than 0.002915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0595 % / 99.8310 %
|
||
|
||
||T1||/||T2|| : 0.0331
|
||
|
||
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 | | -0.017087 |
|
||
| 3 7 | 1 1 | 63 | | 0.017087 |
|
||
| 6 2 | 1 1 | 29 | | 0.012842 |
|
||
| 7 3 | 1 1 | 36 | | -0.012842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700744 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.006619
|
||
|
||
|
||
Printed all double excitations greater than 0.199890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0596 % / 99.2736 %
|
||
|
||
||T1||/||T2|| : 0.0819
|
||
|
||
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 | | 0.016391 |
|
||
| 3 7 | 1 1 | 63 | | 0.016391 |
|
||
| 5 1 | 1 2 | 15 | | 0.073973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.698755 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.016331
|
||
|
||
|
||
Printed all double excitations greater than 0.199332
|
||
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= 0.146113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079041 2.150815
|
||
2 0.146140 3.976673
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -199.127608976384977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 0.4262 %
|
||
|
||
||T1||/||T2|| : 13.6863
|
||
|
||
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 | | 0.990060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003430 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009240 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007621 |
|
||
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013743 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006234 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003261 |
|
||
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004683 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008172 |
|
||
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003475 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012460 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008940 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003110 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003110 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007332 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003563 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005314 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005314 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007318 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004606 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003635 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003635 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011515 |
|
||
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 |
|
||
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012368 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 |
|
||
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 |
|
||
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 |
|
||
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 |
|
||
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008172 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003936 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003488 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003442 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003961 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004237 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005299 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003314 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003896 |
|
||
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003961 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003664 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004237 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005299 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003314 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003896 |
|
||
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007675 |
|
||
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003914 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007675 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006143 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005034 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003248 |
|
||
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006143 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005034 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003248 |
|
||
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 |
|
||
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 |
|
||
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003639 |
|
||
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006408 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008325 |
|
||
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003633 |
|
||
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004584 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003799 |
|
||
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003628 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004372 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007495 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006408 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008325 |
|
||
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003633 |
|
||
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004584 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003799 |
|
||
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003628 |
|
||
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004372 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007495 |
|
||
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 |
|
||
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007908 |
|
||
| 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004548 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003965 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008698 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004061 |
|
||
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013666 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003498 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003068 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003774 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003422 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 |
|
||
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 |
|
||
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007908 |
|
||
| 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004548 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003965 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008698 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004061 |
|
||
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013666 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003498 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003068 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003774 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199468
|
||
|
||
|
||
Printed all double excitations greater than 0.002915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0595 % / 99.8310 %
|
||
|
||
||T1||/||T2|| : 0.0331
|
||
|
||
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 | | -0.017087 |
|
||
| 3 7 | 1 1 | 63 | | 0.017087 |
|
||
| 6 2 | 1 1 | 29 | | 0.012842 |
|
||
| 7 3 | 1 1 | 36 | | -0.012842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700744 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.006619
|
||
|
||
|
||
Printed all double excitations greater than 0.199890
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.079041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079106 2.152588
|
||
|
||
Converged root to diff. -0.000065 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.194642862970653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 0.4258 %
|
||
|
||
||T1||/||T2|| : 13.6917
|
||
|
||
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 | | 0.990060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003431 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009235 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007617 |
|
||
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013740 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006233 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003260 |
|
||
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004682 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008169 |
|
||
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003477 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012453 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008938 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003101 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003101 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007324 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003560 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005312 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005312 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007315 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004603 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003634 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003634 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011510 |
|
||
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 |
|
||
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012365 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 |
|
||
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 |
|
||
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 |
|
||
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 |
|
||
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008169 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003933 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003485 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003439 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003957 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004235 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005296 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003313 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003895 |
|
||
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003957 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003662 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004235 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005296 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003313 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003895 |
|
||
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004157 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007674 |
|
||
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003915 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004157 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007674 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006142 |
|
||
| 1 2 5 2 | 12 4 1 1 | 54 30 | (-) 2055 | -0.002915 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005032 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003249 |
|
||
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006142 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005032 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003249 |
|
||
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 |
|
||
| 1 3 5 3 | 5 4 1 1 | 47 37 | (-) 2531 | -0.002915 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 |
|
||
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 |
|
||
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003641 |
|
||
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006402 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008323 |
|
||
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003631 |
|
||
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004586 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003801 |
|
||
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003626 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004368 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007493 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006402 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008323 |
|
||
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003631 |
|
||
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004586 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003801 |
|
||
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003626 |
|
||
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004368 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007493 |
|
||
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 |
|
||
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007900 |
|
||
| 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004546 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003964 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008688 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004060 |
|
||
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013643 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003490 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003064 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003772 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003420 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 |
|
||
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 |
|
||
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007900 |
|
||
| 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004546 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003964 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008688 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004060 |
|
||
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013643 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003490 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003064 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003772 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199469
|
||
|
||
|
||
Printed all double excitations greater than 0.002914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.894422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0794300837 2.1614025257
|
||
2 0.4674865084 12.7209549920
|
||
3 0.8884040279 24.1747033373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.194318936994961
|
||
@@ 6 2 -198.806262512344745
|
||
@@ 6 3 -198.385344992788788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.0684 %
|
||
|
||
Double Excitation Contribution : 33.9316 %
|
||
|
||
||T1||/||T2|| : 1.3954
|
||
|
||
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 | | 0.809252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.561424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.162565
|
||
|
||
Printed all double excitations greater than 0.116502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.4100 %
|
||
|
||
Double Excitation Contribution : 70.5900 %
|
||
|
||
||T1||/||T2|| : 0.6455
|
||
|
||
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 | | 0.528207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.804347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.108462
|
||
|
||
Printed all double excitations greater than 0.168036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2121 %
|
||
|
||
Double Excitation Contribution : 14.7879 %
|
||
|
||
||T1||/||T2|| : 2.4005
|
||
|
||
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 | | 0.905438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.202103 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.169348 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.154470 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.101374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.184621
|
||
|
||
Printed all double excitations greater than 0.076910
|
||
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= 0.888404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079493 2.163109
|
||
2 0.467702 12.726810
|
||
3 0.888418 24.175096
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.385330567461722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.0946 %
|
||
|
||
Double Excitation Contribution : 33.9054 %
|
||
|
||
||T1||/||T2|| : 1.3962
|
||
|
||
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 | | 0.809413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.561192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.162597
|
||
|
||
Printed all double excitations greater than 0.116457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3953 %
|
||
|
||
Double Excitation Contribution : 70.6047 %
|
||
|
||
||T1||/||T2|| : 0.6452
|
||
|
||
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 | | 0.528056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.804418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.108435
|
||
|
||
Printed all double excitations greater than 0.168053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2452 %
|
||
|
||
Double Excitation Contribution : 14.7548 %
|
||
|
||
||T1||/||T2|| : 2.4036
|
||
|
||
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 | | 0.905591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.201937 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.169027 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.154131 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.101299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.184657
|
||
|
||
Printed all double excitations greater than 0.076824
|
||
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= 0.467702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083331 2.267556
|
||
2 0.480899 13.085935
|
||
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= 0.480899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083221 2.264566
|
||
2 0.480536 13.076059
|
||
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= 0.480536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083224 2.264648
|
||
2 0.480547 13.076337
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.793202474102884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.6243 %
|
||
|
||
Double Excitation Contribution : 32.3757 %
|
||
|
||
||T1||/||T2|| : 1.4452
|
||
|
||
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 | | 0.818787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.547539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.164468
|
||
|
||
Printed all double excitations greater than 0.113799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5353 %
|
||
|
||
Double Excitation Contribution : 71.4647 %
|
||
|
||
||T1||/||T2|| : 0.6319
|
||
|
||
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 | | 0.519135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.808350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.106837
|
||
|
||
Printed all double excitations greater than 0.169074
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086240 2.346700
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.086240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086219 2.346130
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.187530320068589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7513 %
|
||
|
||
Double Excitation Contribution : 31.2487 %
|
||
|
||
||T1||/||T2|| : 1.4833
|
||
|
||
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 | | 0.825623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.537260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.165833
|
||
|
||
Printed all double excitations greater than 0.111801
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.864491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0761448031 2.0720054927
|
||
2 0.3762270075 10.2376576503
|
||
3 0.8589480550 23.3731655405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.197604217607335
|
||
@@ 6 2 -198.897522013241030
|
||
@@ 6 3 -198.414800965724538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 8.6788 %
|
||
|
||
||T1||/||T2|| : 3.2226
|
||
|
||
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 | | 0.949624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.282446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.191015
|
||
|
||
|
||
Printed all double excitations greater than 0.059274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.9003 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3493 % / 44.7504 %
|
||
|
||
||T1||/||T2|| : 1.0813
|
||
|
||
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 | | -0.154438 |
|
||
| 5 2 | 1 1 | 15 | | 0.707072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.642322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.146834
|
||
|
||
|
||
Printed all double excitations greater than 0.135793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5052 % / 3.2934 %
|
||
|
||
||T1||/||T2|| : 5.0324
|
||
|
||
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 | | 0.932251 |
|
||
| 5 2 | 2 1 | 16 | | 0.287669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.092076 |
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.059685 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.054678 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | (-) 4719 | 0.041545 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.048892 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.081965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.196165
|
||
|
||
|
||
Printed all double excitations greater than 0.038980
|
||
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= 0.858948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076185 2.073096
|
||
2 0.376446 10.243623
|
||
3 0.858955 23.373350
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.414794179659509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 8.6684 %
|
||
|
||
||T1||/||T2|| : 3.2247
|
||
|
||
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 | | 0.949680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.282262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.191026
|
||
|
||
|
||
Printed all double excitations greater than 0.059239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.8811 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3499 % / 44.7690 %
|
||
|
||
||T1||/||T2|| : 1.0809
|
||
|
||
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 | | -0.154529 |
|
||
| 5 2 | 1 1 | 15 | | 0.706911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.642448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.146807
|
||
|
||
|
||
Printed all double excitations greater than 0.135822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5048 % / 3.2918 %
|
||
|
||
||T1||/||T2|| : 5.0339
|
||
|
||
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 | | 0.932278 |
|
||
| 5 2 | 2 1 | 16 | | 0.287619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.092042 |
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.059676 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.054669 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | (-) 4719 | 0.041536 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.048865 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.081947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.196167
|
||
|
||
|
||
Printed all double excitations greater than 0.038969
|
||
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= 0.376446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079558 2.164890
|
||
2 0.392639 10.684242
|
||
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= 0.392639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079456 2.162110
|
||
2 0.392170 10.671491
|
||
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= 0.392170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079458 2.162162
|
||
2 0.392183 10.671848
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.881565828486174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1049 % / 7.9739 %
|
||
|
||
||T1||/||T2|| : 3.3731
|
||
|
||
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 | | 0.953343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.269928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.191751
|
||
|
||
|
||
Printed all double excitations greater than 0.056847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.5465 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3827 % / 46.0708 %
|
||
|
||
||T1||/||T2|| : 1.0523
|
||
|
||
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 | | -0.161150 |
|
||
| 5 2 | 1 1 | 15 | | 0.695293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.650933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.144978
|
||
|
||
|
||
Printed all double excitations greater than 0.137773
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.079458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081292 2.212077
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081292 2.212066
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.192457095436396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1051 % / 7.6374 %
|
||
|
||
||T1||/||T2|| : 3.4519
|
||
|
||
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 | | 0.955109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.263743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.192102
|
||
|
||
|
||
Printed all double excitations greater than 0.055651
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.894422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0794300837 2.1614025257
|
||
2 0.4674865084 12.7209549920
|
||
3 0.8884040279 24.1747033373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.194318936994989
|
||
@@ 7 2 -198.806262512344745
|
||
@@ 7 3 -198.385344992788788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.0684 %
|
||
|
||
Double Excitation Contribution : 33.9316 %
|
||
|
||
||T1||/||T2|| : 1.3954
|
||
|
||
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 | | 0.809252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.561424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.162565
|
||
|
||
Printed all double excitations greater than 0.116502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.4100 %
|
||
|
||
Double Excitation Contribution : 70.5900 %
|
||
|
||
||T1||/||T2|| : 0.6455
|
||
|
||
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 | | 0.528207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.804347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.108462
|
||
|
||
Printed all double excitations greater than 0.168036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2121 %
|
||
|
||
Double Excitation Contribution : 14.7879 %
|
||
|
||
||T1||/||T2|| : 2.4005
|
||
|
||
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 | | 0.905438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.202103 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.169348 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.154470 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.101374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.184621
|
||
|
||
Printed all double excitations greater than 0.076910
|
||
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= 0.888404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079493 2.163109
|
||
2 0.467702 12.726810
|
||
3 0.888418 24.175096
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.385330567461722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.0946 %
|
||
|
||
Double Excitation Contribution : 33.9054 %
|
||
|
||
||T1||/||T2|| : 1.3962
|
||
|
||
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 | | 0.809413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.561192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.162597
|
||
|
||
Printed all double excitations greater than 0.116457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3953 %
|
||
|
||
Double Excitation Contribution : 70.6047 %
|
||
|
||
||T1||/||T2|| : 0.6452
|
||
|
||
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 | | 0.528056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.804418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.108435
|
||
|
||
Printed all double excitations greater than 0.168053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2452 %
|
||
|
||
Double Excitation Contribution : 14.7548 %
|
||
|
||
||T1||/||T2|| : 2.4036
|
||
|
||
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 | | 0.905591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.201937 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.169027 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.154131 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.101299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.184657
|
||
|
||
Printed all double excitations greater than 0.076824
|
||
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= 0.467702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083331 2.267556
|
||
2 0.480899 13.085935
|
||
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= 0.480899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083221 2.264566
|
||
2 0.480536 13.076059
|
||
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= 0.480536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083224 2.264648
|
||
2 0.480547 13.076337
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.793202474102884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.6243 %
|
||
|
||
Double Excitation Contribution : 32.3757 %
|
||
|
||
||T1||/||T2|| : 1.4452
|
||
|
||
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 | | 0.818787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.547539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.164468
|
||
|
||
Printed all double excitations greater than 0.113799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5353 %
|
||
|
||
Double Excitation Contribution : 71.4647 %
|
||
|
||
||T1||/||T2|| : 0.6319
|
||
|
||
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 | | 0.519135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.808350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.106837
|
||
|
||
Printed all double excitations greater than 0.169074
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086240 2.346700
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.086240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086219 2.346130
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.187530320068589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7513 %
|
||
|
||
Double Excitation Contribution : 31.2487 %
|
||
|
||
||T1||/||T2|| : 1.4833
|
||
|
||
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 | | 0.825623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.537260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.165833
|
||
|
||
Printed all double excitations greater than 0.111801
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.864491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0761448031 2.0720054927
|
||
2 0.3762270075 10.2376576503
|
||
3 0.8589480550 23.3731655405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.197604217607335
|
||
@@ 7 2 -198.897522013241030
|
||
@@ 7 3 -198.414800965724538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 8.6788 %
|
||
|
||
||T1||/||T2|| : 3.2226
|
||
|
||
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 | | 0.949624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.282446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.191015
|
||
|
||
|
||
Printed all double excitations greater than 0.059274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.9003 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3493 % / 44.7504 %
|
||
|
||
||T1||/||T2|| : 1.0813
|
||
|
||
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 | | -0.154438 |
|
||
| 5 3 | 1 1 | 18 | | 0.707072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.642322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.146834
|
||
|
||
|
||
Printed all double excitations greater than 0.135793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5052 % / 3.2934 %
|
||
|
||
||T1||/||T2|| : 5.0324
|
||
|
||
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 | | 0.932251 |
|
||
| 5 3 | 2 1 | 19 | | 0.287669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.092076 |
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.059685 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.054678 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | (-) 6921 | 0.041545 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.048892 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.081965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.196165
|
||
|
||
|
||
Printed all double excitations greater than 0.038980
|
||
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= 0.858948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076185 2.073096
|
||
2 0.376446 10.243623
|
||
3 0.858955 23.373350
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.414794179659509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 8.6684 %
|
||
|
||
||T1||/||T2|| : 3.2247
|
||
|
||
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 | | 0.949680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.282262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.191026
|
||
|
||
|
||
Printed all double excitations greater than 0.059239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.8811 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3499 % / 44.7690 %
|
||
|
||
||T1||/||T2|| : 1.0809
|
||
|
||
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 | | -0.154529 |
|
||
| 5 3 | 1 1 | 18 | | 0.706911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.642448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.146807
|
||
|
||
|
||
Printed all double excitations greater than 0.135822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5048 % / 3.2918 %
|
||
|
||
||T1||/||T2|| : 5.0339
|
||
|
||
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 | | 0.932278 |
|
||
| 5 3 | 2 1 | 19 | | 0.287619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.092042 |
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.059676 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.054669 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | (-) 6921 | 0.041536 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.048865 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.081947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.196167
|
||
|
||
|
||
Printed all double excitations greater than 0.038969
|
||
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= 0.376446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079558 2.164890
|
||
2 0.392639 10.684242
|
||
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= 0.392639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079456 2.162110
|
||
2 0.392170 10.671491
|
||
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= 0.392170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079458 2.162162
|
||
2 0.392183 10.671848
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.881565828486174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1049 % / 7.9739 %
|
||
|
||
||T1||/||T2|| : 3.3731
|
||
|
||
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 | | 0.953343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.269928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.191751
|
||
|
||
|
||
Printed all double excitations greater than 0.056847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.5465 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3827 % / 46.0708 %
|
||
|
||
||T1||/||T2|| : 1.0523
|
||
|
||
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 | | -0.161150 |
|
||
| 5 3 | 1 1 | 18 | | 0.695293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.650933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.144978
|
||
|
||
|
||
Printed all double excitations greater than 0.137773
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.079458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081292 2.212077
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081292 2.212066
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.192457095436396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1051 % / 7.6374 %
|
||
|
||
||T1||/||T2|| : 3.4519
|
||
|
||
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 | | 0.955109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.263743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.192102
|
||
|
||
|
||
Printed all double excitations greater than 0.055651
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.000109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1219067513 3.3172514478
|
||
2 0.4719485687 12.8423738297
|
||
3 0.9965186654 27.1166522760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.151842269391409
|
||
@@ 8 2 -198.801800452026697
|
||
@@ 8 3 -198.277230355328896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | | -0.007844 |
|
||
| 3 6 | 1 1 | 24 | | 0.007844 |
|
||
| 6 3 | 1 1 | 14 | | 0.006049 |
|
||
| 7 2 | 1 1 | 7 | | -0.006049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701384 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.003101
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0436 %
|
||
|
||
Double Excitation Contribution : 99.9564 %
|
||
|
||
||T1||/||T2|| : 0.0209
|
||
|
||
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 | | -0.010772 |
|
||
| 3 6 | 1 1 | 24 | | -0.010772 |
|
||
| 6 3 | 1 1 | 14 | | -0.008228 |
|
||
| 7 2 | 1 1 | 7 | | -0.008228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693642 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.004176
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0444 %
|
||
|
||
Double Excitation Contribution : 9.9556 %
|
||
|
||
||T1||/||T2|| : 3.0074
|
||
|
||
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 | | 0.659559 |
|
||
| 3 6 | 1 1 | 24 | | -0.659557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.148666 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.148666 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.078799 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.065275 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.078799 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.065277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063105
|
||
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= 0.996519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122022 3.320387
|
||
2 0.472309 12.852176
|
||
3 0.996524 27.116799
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.277224974271888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0241 %
|
||
|
||
Double Excitation Contribution : 99.9759 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | | -0.007849 |
|
||
| 3 6 | 1 1 | 24 | | 0.007849 |
|
||
| 6 3 | 1 1 | 14 | | 0.006049 |
|
||
| 7 2 | 1 1 | 7 | | -0.006049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701384 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.003102
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0437 %
|
||
|
||
Double Excitation Contribution : 99.9563 %
|
||
|
||
||T1||/||T2|| : 0.0209
|
||
|
||
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 | | -0.010780 |
|
||
| 3 6 | 1 1 | 24 | | -0.010780 |
|
||
| 6 3 | 1 1 | 14 | | -0.008238 |
|
||
| 7 2 | 1 1 | 7 | | -0.008238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693623 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.004179
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0486 %
|
||
|
||
Double Excitation Contribution : 9.9514 %
|
||
|
||
||T1||/||T2|| : 3.0081
|
||
|
||
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 | | 0.659580 |
|
||
| 3 6 | 1 1 | 24 | | -0.659577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.148625 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.148626 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.078788 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.065259 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.078788 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.065261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.189788
|
||
|
||
Printed all double excitations greater than 0.063092
|
||
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= 0.472309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136899 3.725216
|
||
2 0.514802 14.008471
|
||
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= 0.514802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135819 3.695834
|
||
2 0.511955 13.931014
|
||
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= 0.511955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135892 3.697820
|
||
2 0.512149 13.936278
|
||
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= 0.512149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135887 3.697685
|
||
2 0.512136 13.935918
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.761613449367530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0262 %
|
||
|
||
Double Excitation Contribution : 99.9738 %
|
||
|
||
||T1||/||T2|| : 0.0162
|
||
|
||
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 | | -0.008323 |
|
||
| 3 6 | 1 1 | 24 | | 0.008323 |
|
||
| 6 3 | 1 1 | 14 | | 0.006299 |
|
||
| 7 2 | 1 1 | 7 | | -0.006299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701281 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.003238
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0596 %
|
||
|
||
Double Excitation Contribution : 99.9404 %
|
||
|
||
||T1||/||T2|| : 0.0244
|
||
|
||
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 | | -0.013051 |
|
||
| 3 6 | 1 1 | 24 | | -0.013051 |
|
||
| 6 3 | 1 1 | 14 | | -0.009565 |
|
||
| 7 2 | 1 1 | 7 | | -0.009565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691067 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.004884
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144820 3.940749
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144623 3.935383
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144627 3.935502
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.129121978840146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0275 %
|
||
|
||
Double Excitation Contribution : 99.9725 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
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 | | -0.008590 |
|
||
| 3 6 | 1 1 | 24 | | 0.008590 |
|
||
| 6 3 | 1 1 | 14 | | 0.006455 |
|
||
| 7 2 | 1 1 | 7 | | -0.006455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701230 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.003319
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.973353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1243825573 3.3846215553
|
||
2 0.3812306466 10.3738135975
|
||
3 0.9503768835 25.8610705221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.149366463421217
|
||
@@ 8 2 -198.892518374095431
|
||
@@ 8 3 -198.323372137170765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0617 % / 99.8417 %
|
||
|
||
||T1||/||T2|| : 0.0311
|
||
|
||
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 | | -0.015702 |
|
||
| 3 6 | 1 1 | 24 | | -0.015702 |
|
||
| 6 3 | 1 1 | 14 | | 0.012094 |
|
||
| 7 2 | 1 1 | 7 | | 0.012094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700913 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.006216
|
||
|
||
|
||
Printed all double excitations greater than 0.199903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0841 % / 99.7860 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.017938 |
|
||
| 3 6 | 1 1 | 24 | | 0.017938 |
|
||
| 6 3 | 1 1 | 14 | | -0.014238 |
|
||
| 7 2 | 1 1 | 7 | | 0.014238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693493 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.007208
|
||
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7493 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5406 % / 91.7101 %
|
||
|
||
||T1||/||T2|| : 0.2690
|
||
|
||
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 | | -0.176531 |
|
||
| 3 6 | 1 1 | 24 | | -0.176531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.365157 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.550087 |
|
||
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.365157 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.550088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.051959
|
||
|
||
|
||
Printed all double excitations greater than 0.193133
|
||
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= 0.950377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125104 3.404247
|
||
2 0.383590 10.438026
|
||
3 0.951237 25.884471
|
||
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= 0.951237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125077 3.403519
|
||
2 0.383503 10.435636
|
||
3 0.951207 25.883658
|
||
|
||
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.322542053681417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0616 % / 99.8413 %
|
||
|
||
||T1||/||T2|| : 0.0312
|
||
|
||
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 | | -0.015753 |
|
||
| 3 6 | 1 1 | 24 | | -0.015753 |
|
||
| 6 3 | 1 1 | 14 | | 0.012128 |
|
||
| 7 2 | 1 1 | 7 | | 0.012128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700909 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.006232
|
||
|
||
|
||
Printed all double excitations greater than 0.199903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0842 % / 99.7835 %
|
||
|
||
||T1||/||T2|| : 0.0364
|
||
|
||
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 | | -0.018156 |
|
||
| 3 6 | 1 1 | 24 | | 0.018156 |
|
||
| 6 3 | 1 1 | 14 | | -0.014368 |
|
||
| 7 2 | 1 1 | 7 | | 0.014368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693344 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.007275
|
||
|
||
|
||
Printed all double excitations greater than 0.199868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3137 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5264 % / 91.1599 %
|
||
|
||
||T1||/||T2|| : 0.2809
|
||
|
||
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 | | -0.183804 |
|
||
| 3 6 | 1 1 | 24 | | -0.183804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.364708 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.547879 |
|
||
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.364708 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.547880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.054088
|
||
|
||
|
||
Printed all double excitations greater than 0.192547
|
||
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= 0.383503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140657 3.827461
|
||
2 0.429618 11.690508
|
||
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= 0.429618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139530 3.796810
|
||
2 0.426561 11.607317
|
||
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= 0.426561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139605 3.798856
|
||
2 0.426767 11.612910
|
||
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= 0.426767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139600 3.798719
|
||
2 0.426753 11.612532
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.846996310611701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0600 % / 99.8341 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
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 | | -0.016711 |
|
||
| 3 6 | 1 1 | 24 | | -0.016711 |
|
||
| 6 3 | 1 1 | 14 | | 0.012635 |
|
||
| 7 2 | 1 1 | 7 | | 0.012635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700790 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.006509
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0848 % / 99.7322 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
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 | | -0.022301 |
|
||
| 3 6 | 1 1 | 24 | | 0.022301 |
|
||
| 6 3 | 1 1 | 14 | | -0.016862 |
|
||
| 7 2 | 1 1 | 7 | | 0.016862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.690524 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.690524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.008557
|
||
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146284 3.980589
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146137 3.976591
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146140 3.976679
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.127608757670998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0595 % / 99.8309 %
|
||
|
||
||T1||/||T2|| : 0.0331
|
||
|
||
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 | | -0.017093 |
|
||
| 3 6 | 1 1 | 24 | | -0.017093 |
|
||
| 6 3 | 1 1 | 14 | | 0.012853 |
|
||
| 7 2 | 1 1 | 7 | | 0.012853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700744 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.006622
|
||
|
||
|
||
Printed all double excitations greater than 0.199890
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6740565528
|
||
Total MP2 energy: -199.2399485223
|
||
Total CC2 energy: -199.2554231933
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8775898 | 23.88043 | 192608.702 | 75.86 |
|
||
| ^1Ag | 2 | 1.0090981 | 27.45896 | 221471.440 | 90.13 |
|
||
| ^1Ag | 3 | 1.0095089 | 27.47014 | 221561.602 | 85.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8287520 | 22.55149 | 181890.034 | 98.25 |
|
||
| ^3Ag | 2 | 0.9558805 | 26.01083 | 209791.529 | 97.63 |
|
||
| ^3Ag | 3 | 0.9898215 | 26.93441 | 217240.698 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0780887 | 2.12490 | 17138.490 | 92.32 |
|
||
| ^1B3u | 2 | 0.8946503 | 24.34467 | 196353.052 | 86.91 |
|
||
| ^1B3u | 3 | 0.9430519 | 25.66175 | 206975.967 | 94.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0436293 | 1.18721 | 9575.529 | 98.11 |
|
||
| ^3B3u | 2 | 0.8769476 | 23.86296 | 192467.759 | 95.92 |
|
||
| ^3B3u | 3 | 0.9150874 | 24.90079 | 200838.459 | 96.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0780887 | 2.12490 | 17138.490 | 92.32 |
|
||
| ^1B2u | 2 | 0.8946503 | 24.34467 | 196353.052 | 86.91 |
|
||
| ^1B2u | 3 | 0.9430519 | 25.66175 | 206975.967 | 94.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0436293 | 1.18721 | 9575.529 | 98.11 |
|
||
| ^3B2u | 2 | 0.8769476 | 23.86296 | 192467.759 | 95.92 |
|
||
| ^3B2u | 3 | 0.9150874 | 24.90079 | 200838.459 | 96.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0078426 | 27.42479 | 221195.888 | 90.13 |
|
||
| ^1B1g | 2 | 1.0090968 | 27.45892 | 221471.140 | 89.58 |
|
||
| ^1B1g | 3 | 1.1160592 | 30.36952 | 244946.686 | 93.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9898202 | 26.93438 | 217240.420 | 96.43 |
|
||
| ^3B1g | 2 | 1.0077732 | 27.42290 | 221180.651 | 95.45 |
|
||
| ^3B1g | 3 | 1.0955175 | 29.81055 | 240438.288 | 96.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4633791 | 12.60919 | 101699.963 | 96.63 |
|
||
| ^1B1u | 2 | 0.9638408 | 26.22744 | 211538.594 | 91.43 |
|
||
| ^1B1u | 3 | 0.9741058 | 26.50677 | 213791.508 | 85.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0815110 | 2.21803 | 17889.593 | 99.54 |
|
||
| ^3B1u | 2 | 0.9069835 | 24.68028 | 199059.876 | 97.82 |
|
||
| ^3B1u | 3 | 0.9285838 | 25.26805 | 203800.596 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1287264 | 3.50282 | 28252.181 | 90.89 |
|
||
| ^1B2g | 2 | 0.8512382 | 23.16337 | 186825.195 | 90.37 |
|
||
| ^1B2g | 3 | 0.9807929 | 26.68873 | 215259.160 | 90.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1031887 | 2.80791 | 22647.303 | 97.90 |
|
||
| ^3B2g | 2 | 0.8326261 | 22.65691 | 182740.312 | 96.41 |
|
||
| ^3B2g | 3 | 0.9635898 | 26.22061 | 211483.516 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1287264 | 3.50282 | 28252.181 | 90.89 |
|
||
| ^1B3g | 2 | 0.8512382 | 23.16337 | 186825.195 | 90.37 |
|
||
| ^1B3g | 3 | 0.9807929 | 26.68873 | 215259.160 | 90.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1031887 | 2.80791 | 22647.303 | 97.90 |
|
||
| ^3B3g | 2 | 0.8326261 | 22.65691 | 182740.312 | 96.41 |
|
||
| ^3B3g | 3 | 0.9635898 | 26.22061 | 211483.516 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9627798 | 26.19857 | 211305.749 | 91.66 |
|
||
| ^1Au | 2 | 0.9638404 | 26.22743 | 211538.522 | 91.43 |
|
||
| ^1Au | 3 | 1.1608374 | 31.58799 | 254774.361 | 91.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9445630 | 25.70287 | 207307.622 | 96.79 |
|
||
| ^3Au | 2 | 0.9632559 | 26.21153 | 211410.224 | 96.25 |
|
||
| ^3Au | 3 | 1.1417242 | 31.06790 | 250579.495 | 95.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3778333678
|
||
2 ^1Ag -198.2463250538
|
||
3 ^1Ag -198.2459142483
|
||
1 ^3Ag -198.4266712132
|
||
2 ^3Ag -198.2995426461
|
||
3 ^3Ag -198.2656017327
|
||
1 ^1B3u -199.1773344868
|
||
2 ^1B3u -198.3607728527
|
||
3 ^1B3u -198.3123712909
|
||
1 ^3B3u -199.2117938731
|
||
2 ^3B3u -198.3784755512
|
||
3 ^3B3u -198.3403358335
|
||
1 ^1B2u -199.1773344868
|
||
2 ^1B2u -198.3607728527
|
||
3 ^1B2u -198.3123712909
|
||
1 ^3B2u -199.2117938731
|
||
2 ^3B2u -198.3784755512
|
||
3 ^3B2u -198.3403358335
|
||
1 ^1B1g -198.2475805614
|
||
2 ^1B1g -198.2463264202
|
||
3 ^1B1g -198.1393639637
|
||
1 ^3B1g -198.2656029998
|
||
2 ^3B1g -198.2476499847
|
||
3 ^3B1g -198.1599057376
|
||
1 ^1B1u -198.7920440628
|
||
2 ^1B1u -198.2915824326
|
||
3 ^1B1u -198.2813174002
|
||
1 ^3B1u -199.1739122089
|
||
2 ^3B1u -198.3484396547
|
||
3 ^3B1u -198.3268393445
|
||
1 ^1B2g -199.1266967846
|
||
2 ^1B2g -198.4041849614
|
||
3 ^1B2g -198.2746302864
|
||
1 ^3B2g -199.1522344859
|
||
2 ^3B2g -198.4227970618
|
||
3 ^3B2g -198.2918333862
|
||
1 ^1B3g -199.1266967846
|
||
2 ^1B3g -198.4041849614
|
||
3 ^1B3g -198.2746302864
|
||
1 ^3B3g -199.1522344859
|
||
2 ^3B3g -198.4227970618
|
||
3 ^3B3g -198.2918333862
|
||
1 ^1Au -198.2926433527
|
||
2 ^1Au -198.2915827593
|
||
3 ^1Au -198.0945857791
|
||
1 ^3Au -198.3108601593
|
||
2 ^3Au -198.2921673281
|
||
3 ^3Au -198.1136989970
|
||
|
||
|
||
Total SCF energy: -198.6740565528
|
||
Total RSTAR energy: -199.2554231933
|
||
Total CCSD energy: -199.2438958655
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2589814 | 7.04724 | 56839.855 | 0.08 |
|
||
| ^1Ag | 2 | 0.2613067 | 7.11052 | 57350.184 | 0.10 |
|
||
| ^1Ag | 3 | 0.6244366 | 16.99178 | 137047.996 | 13.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8151281 | 22.18076 | 178899.944 | 97.01 |
|
||
| ^3Ag | 2 | 0.9646507 | 26.24948 | 211716.349 | 98.29 |
|
||
| ^3Ag | 3 | 1.0069376 | 27.40017 | 220997.261 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0662639 | 1.80313 | 14543.238 | 85.67 |
|
||
| ^1B3u | 2 | 0.6294358 | 17.12782 | 138145.185 | 13.64 |
|
||
| ^1B3u | 3 | 0.9439300 | 25.68564 | 207168.686 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0380555 | 1.03554 | 8352.212 | 97.04 |
|
||
| ^3B3u | 2 | 0.5573484 | 15.16622 | 122323.834 | 28.25 |
|
||
| ^3B3u | 3 | 0.8966621 | 24.39942 | 196794.593 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0662639 | 1.80313 | 14543.238 | 85.67 |
|
||
| ^1B2u | 2 | 0.6294358 | 17.12782 | 138145.185 | 13.64 |
|
||
| ^1B2u | 3 | 0.9439300 | 25.68564 | 207168.686 | 93.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0380555 | 1.03554 | 8352.212 | 97.04 |
|
||
| ^3B2u | 2 | 0.5573484 | 15.16622 | 122323.834 | 28.25 |
|
||
| ^3B2u | 3 | 0.8966621 | 24.39942 | 196794.593 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2589810 | 7.04723 | 56839.767 | 0.04 |
|
||
| ^1B1g | 2 | 0.7486752 | 20.37249 | 164315.213 | 0.26 |
|
||
| ^1B1g | 3 | 1.0456842 | 28.45451 | 229501.151 | 93.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2557417 | 6.95909 | 56128.819 | 0.15 |
|
||
| ^3B1g | 2 | 0.6649826 | 18.09510 | 145946.815 | 0.73 |
|
||
| ^3B1g | 3 | 1.0133574 | 27.57486 | 222406.244 | 98.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4628418 | 12.59457 | 101582.036 | 92.68 |
|
||
| ^1B1u | 2 | 0.7794053 | 21.20870 | 171059.700 | 7.37 |
|
||
| ^1B1u | 3 | 0.9391878 | 25.55660 | 206127.889 | 67.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0624420 | 1.69913 | 13704.442 | 99.53 |
|
||
| ^3B1u | 2 | 0.2675334 | 7.27995 | 58716.790 | 0.25 |
|
||
| ^3B1u | 3 | 0.8973853 | 24.41910 | 196953.313 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1036533 | 2.82055 | 22749.275 | 79.93 |
|
||
| ^1B2g | 2 | 0.5901732 | 16.05943 | 129528.035 | 19.84 |
|
||
| ^1B2g | 3 | 0.8944223 | 24.33847 | 196303.010 | 93.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0904269 | 2.46064 | 19846.403 | 95.76 |
|
||
| ^3B2g | 2 | 0.5093147 | 13.85916 | 111781.648 | 39.14 |
|
||
| ^3B2g | 3 | 0.8644910 | 23.52400 | 189733.852 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1036533 | 2.82055 | 22749.275 | 79.93 |
|
||
| ^1B3g | 2 | 0.5901732 | 16.05943 | 129528.035 | 19.84 |
|
||
| ^1B3g | 3 | 0.8944223 | 24.33847 | 196303.010 | 93.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0904269 | 2.46064 | 19846.403 | 95.76 |
|
||
| ^3B3g | 2 | 0.5093147 | 13.85916 | 111781.648 | 39.14 |
|
||
| ^3B3g | 3 | 0.8644910 | 23.52400 | 189733.852 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2650107 | 7.21131 | 58163.118 | 0.04 |
|
||
| ^1Au | 2 | 0.7402374 | 20.14288 | 162463.328 | 0.28 |
|
||
| ^1Au | 3 | 1.0001086 | 27.21434 | 219498.464 | 94.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2665203 | 7.25239 | 58494.442 | 0.17 |
|
||
| ^3Au | 2 | 0.6544370 | 17.80814 | 143632.314 | 0.75 |
|
||
| ^3Au | 3 | 0.9733526 | 26.48627 | 213626.205 | 98.25 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.9849144299
|
||
2 ^1Ag -198.9825891984
|
||
3 ^1Ag -198.6194592436
|
||
1 ^3Ag -198.4287677376
|
||
2 ^3Ag -198.2792451919
|
||
3 ^3Ag -198.2369582460
|
||
1 ^1B3u -199.1776319977
|
||
2 ^1B3u -198.6144600849
|
||
3 ^1B3u -198.2999658704
|
||
1 ^3B3u -199.2058403888
|
||
2 ^3B3u -198.6865474624
|
||
3 ^3B3u -198.3472337173
|
||
1 ^1B2u -199.1776319977
|
||
2 ^1B2u -198.6144600849
|
||
3 ^1B2u -198.2999658704
|
||
1 ^3B2u -199.2058403888
|
||
2 ^3B2u -198.6865474624
|
||
3 ^3B2u -198.3472337173
|
||
1 ^1B1g -198.9849148282
|
||
2 ^1B1g -198.4952206628
|
||
3 ^1B1g -198.1982116696
|
||
1 ^3B1g -198.9881541451
|
||
2 ^3B1g -198.5789132424
|
||
3 ^3B1g -198.2305384484
|
||
1 ^1B1u -198.7810540508
|
||
2 ^1B1u -198.4644905167
|
||
3 ^1B1u -198.3047080913
|
||
1 ^3B1u -199.1814538334
|
||
2 ^3B1u -198.9763624825
|
||
3 ^3B1u -198.3465105341
|
||
1 ^1B2g -199.1402425412
|
||
2 ^1B2g -198.6537227078
|
||
3 ^1B2g -198.3494735307
|
||
1 ^3B2g -199.1534689983
|
||
2 ^3B2g -198.7345811966
|
||
3 ^3B2g -198.3794048174
|
||
1 ^1B3g -199.1402425412
|
||
2 ^1B3g -198.6537227078
|
||
3 ^1B3g -198.3494735307
|
||
1 ^3B3g -199.1534689983
|
||
2 ^3B3g -198.7345811966
|
||
3 ^3B3g -198.3794048174
|
||
1 ^1Au -198.9788851977
|
||
2 ^1Au -198.5036584697
|
||
3 ^1Au -198.2437872674
|
||
1 ^3Au -198.9773755726
|
||
2 ^3Au -198.5894588824
|
||
3 ^3Au -198.2705432460
|
||
|
||
|
||
Total SCF energy: -198.6740565528
|
||
Total RSTAR energy: -199.2438958655
|
||
Total CC3 energy: -199.2737490207
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1369166 | 3.72569 | 30049.713 | 0.05 |
|
||
| ^1Ag | 2 | 0.1405178 | 3.82368 | 30840.091 | 0.07 |
|
||
| ^1Ag | 3 | 0.5098790 | 13.87451 | 111905.513 | 7.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8120858 | 22.09798 | 178232.231 | 95.57 |
|
||
| ^3Ag | 2 | 0.9594476 | 26.10790 | 210574.396 | 96.34 |
|
||
| ^3Ag | 3 | 0.9786241 | 26.62972 | 214783.161 | 5.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0593962 | 1.61625 | 13035.965 | 78.78 |
|
||
| ^1B3u | 2 | 0.5108453 | 13.90081 | 112117.578 | 18.54 |
|
||
| ^1B3u | 3 | 0.9329066 | 25.38568 | 204749.324 | 70.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0377336 | 1.02678 | 8281.573 | 95.45 |
|
||
| ^3B3u | 2 | 0.4333468 | 11.79197 | 95108.621 | 35.78 |
|
||
| ^3B3u | 3 | 0.8863868 | 24.11981 | 194539.407 | 94.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0593962 | 1.61625 | 13035.965 | 78.78 |
|
||
| ^1B2u | 2 | 0.5108453 | 13.90081 | 112117.578 | 18.54 |
|
||
| ^1B2u | 3 | 0.9329066 | 25.38568 | 204749.324 | 70.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0377336 | 1.02678 | 8281.573 | 95.45 |
|
||
| ^3B2u | 2 | 0.4333468 | 11.79197 | 95108.621 | 35.78 |
|
||
| ^3B2u | 3 | 0.8863868 | 24.11981 | 194539.407 | 94.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.1369156 | 3.72566 | 30049.493 | 0.03 |
|
||
| ^1B1g | 2 | 0.5223595 | 14.21412 | 114644.651 | 0.06 |
|
||
| ^1B1g | 3 | 0.9881722 | 26.88953 | 216878.734 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1319031 | 3.58927 | 28949.384 | 0.10 |
|
||
| ^3B1g | 2 | 0.4406081 | 11.98956 | 96702.302 | 0.19 |
|
||
| ^3B1g | 3 | 0.9770941 | 26.58808 | 214447.362 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4354298 | 11.84865 | 95565.795 | 86.89 |
|
||
| ^1B1u | 2 | 0.5865998 | 15.96219 | 128743.766 | 9.94 |
|
||
| ^1B1u | 3 | 0.9005396 | 24.50493 | 197645.595 | 59.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0791062 | 2.15259 | 17361.795 | 99.47 |
|
||
| ^3B1u | 2 | 0.1461400 | 3.97667 | 32074.032 | 0.11 |
|
||
| ^3B1u | 3 | 0.1473481 | 4.00954 | 32339.161 | 0.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.0862187 | 2.34613 | 18922.817 | 68.75 |
|
||
| ^1B2g | 2 | 0.4805465 | 13.07634 | 105467.775 | 28.54 |
|
||
| ^1B2g | 3 | 0.8884185 | 24.17510 | 194985.311 | 85.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0812919 | 2.21207 | 17841.515 | 92.26 |
|
||
| ^3B2g | 2 | 0.3921832 | 10.67185 | 86074.261 | 52.55 |
|
||
| ^3B2g | 3 | 0.8589548 | 23.37335 | 188518.795 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.0862187 | 2.34613 | 18922.817 | 68.75 |
|
||
| ^1B3g | 2 | 0.4805465 | 13.07634 | 105467.775 | 28.54 |
|
||
| ^1B3g | 3 | 0.8884185 | 24.17510 | 194985.311 | 85.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0812919 | 2.21207 | 17841.515 | 92.26 |
|
||
| ^3B3g | 2 | 0.3921832 | 10.67185 | 86074.261 | 52.55 |
|
||
| ^3B3g | 3 | 0.8589548 | 23.37335 | 188518.795 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1446270 | 3.93550 | 31741.966 | 0.03 |
|
||
| ^1Au | 2 | 0.5121356 | 13.93592 | 112400.765 | 0.06 |
|
||
| ^1Au | 3 | 0.9965240 | 27.11680 | 218711.746 | 90.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1461403 | 3.97668 | 32074.080 | 0.11 |
|
||
| ^3Au | 2 | 0.4267527 | 11.61253 | 93661.393 | 0.18 |
|
||
| ^3Au | 3 | 0.9512070 | 25.88366 | 208765.797 | 7.31 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.1368324546
|
||
2 ^1Ag -199.1332312238
|
||
3 ^1Ag -198.7638699825
|
||
1 ^3Ag -198.4616632168
|
||
2 ^3Ag -198.3143014702
|
||
3 ^3Ag -198.2951249221
|
||
1 ^1B3u -199.2143527919
|
||
2 ^1B3u -198.7629037414
|
||
3 ^1B3u -198.3408424500
|
||
1 ^3B3u -199.2360153954
|
||
2 ^3B3u -198.8404022533
|
||
3 ^3B3u -198.3873622535
|
||
1 ^1B2u -199.2143527919
|
||
2 ^1B2u -198.7629037414
|
||
3 ^1B2u -198.3408424500
|
||
1 ^3B2u -199.2360153954
|
||
2 ^3B2u -198.8404022533
|
||
3 ^3B2u -198.3873622535
|
||
1 ^1B1g -199.1368334535
|
||
2 ^1B1g -198.7513895495
|
||
3 ^1B1g -198.2855767885
|
||
1 ^3B1g -199.1418459206
|
||
2 ^3B1g -198.8331409068
|
||
3 ^3B1g -198.2966549376
|
||
1 ^1B1u -198.8383192155
|
||
2 ^1B1u -198.6871492562
|
||
3 ^1B1u -198.3732094207
|
||
1 ^3B1u -199.1946428630
|
||
2 ^3B1u -199.1276089764
|
||
3 ^3B1u -199.1264009616
|
||
1 ^1B2g -199.1875303201
|
||
2 ^1B2g -198.7932024741
|
||
3 ^1B2g -198.3853305675
|
||
1 ^3B2g -199.1924570954
|
||
2 ^3B2g -198.8815658285
|
||
3 ^3B2g -198.4147941797
|
||
1 ^1B3g -199.1875303201
|
||
2 ^1B3g -198.7932024741
|
||
3 ^1B3g -198.3853305675
|
||
1 ^3B3g -199.1924570954
|
||
2 ^3B3g -198.8815658285
|
||
3 ^3B3g -198.4147941797
|
||
1 ^1Au -199.1291219788
|
||
2 ^1Au -198.7616134494
|
||
3 ^1Au -198.2772249743
|
||
1 ^3Au -199.1276087577
|
||
2 ^3Au -198.8469963106
|
||
3 ^3Au -198.3225420537
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 10749.798 2630.115
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:52:28 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 59 minutes 10 seconds
|
||
Total wall time used in DALTON: 43 minutes 50 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:52:28 2019
|
||
Host name : nazare077.cluster
|